1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(2-aminoethyl)-1H-indol-4-yl] dihydrogen phosphate

2.1.2 InChI

InChI=1S/C10H13N2O4P/c11-5-4-7-6-12-8-2-1-3-9(10(7)8)16-17(13,14)15/h1-3,6,12H,4-5,11H2,(H2,13,14,15)

2.1.3 InChI Key

IKQGYCWFBVEAKF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C(=C1)OP(=O)(O)O)C(=CN2)CCN

2.2 Other Identifiers

2.2.1 UNII

C8CA0W9FJ9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 21420-59-7

2. Norbeocystin

3. C8ca0w9fj9

4. [3-(2-aminoethyl)-1h-indol-4-yl] Dihydrogen Phosphate

5. 3-(2-aminoethyl)-1h-indol-4-ol, 4-(dihydrogen Phosphate)

6. 1h-indol-4-ol, 3-(2-aminoethyl)-, 4-(dihydrogen Phosphate)

7. 1h-indol-4-ol, 3-(2-aminoethyl)-, Dihydrogen Phosphate (ester)

8. Unii-c8ca0w9fj9

9. 4-hydoxytryptamine Phosphate

10. 4-hydroxytryptamine 4-phosphate

11. Schembl15732778

12. Chebi:139479

13. Dtxsid601193769

14. C21778

15. 3-(2-aminoethyl)-1h-indol-4-yl Dihydrogen Phosphate

16. {[3-(2-aminoethyl)-1h-indol-4-yl]oxy}phosphonic Acid

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃N₂O₄P
Molecular Weight	256.19 g/mol
XLogP3	-2.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	256.06129390 g/mol
Monoisotopic Mass	256.06129390 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	309
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Norbaeocystin