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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 157922-77-5, [(1s)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1h-indol-2-yl)methanone, Cbi-tmi, Chembl66051, Orb1309731, Schembl12596987

Molecular Formula

C₂₅H₂₃ClN₂O₅

Molecular Weight

466.9 g/mol

InChI Key

NRHDGIYFJJUFKN-CQSZACIVSA-N

1 2D Structure

Duocarmycin TM

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

2.1.2 InChI

InChI=1S/C25H23ClN2O5/c1-31-20-9-13-8-17(27-22(13)24(33-3)23(20)32-2)25(30)28-12-14(11-26)21-16-7-5-4-6-15(16)19(29)10-18(21)28/h4-10,14,27,29H,11-12H2,1-3H3/t14-/m1/s1

2.1.3 InChI Key

NRHDGIYFJJUFKN-CQSZACIVSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 157922-77-5

2. [(1s)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1h-indol-2-yl)methanone

3. Cbi-tmi

4. Chembl66051

5. Orb1309731

6. Schembl12596987

7. Schembl29363258

8. Schembl29890391

9. (1s)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1h-indole-2-carbonyl)-1h,2h,3h-benzo[e]indol-5-ol

10. Ex-a10244

11. Mfcd28968741

12. Nsc698927

13. Akos040733042

14. Nsc-698927

15. Bp-41456

16. Da-72936

17. Ms-28611

18. Hy-107769

19. Cs-0029985

20. G14578

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₃ClN₂O₅
Molecular Weight	466.9 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	84
Heavy Atom Count	33
Formal Charge	0
Complexity	712
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1