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CAS 2212021-83-3

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6 Related Intermediates

Chemistry

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Also known as: 5-[(s)-2,2-dimethyltetrahydro-2h-pyran-4-yl]-1-[(1s,2s)-2-methyl-1-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)cyclopropyl]-1h-indole-2-carboxylic acid, 998-343-2, 2212021-83-3, G80856

Molecular Formula

C₂₂H₂₅N₃O₅

Molecular Weight

411.5 g/mol

InChI Key

VWANSYGDVGYGTG-RGDDPNHNSA-N

1 2D Structure

CAS 2212021-83-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid

2.1.2 InChI

InChI=1S/C22H25N3O5/c1-12-10-22(12,19-23-20(28)30-24-19)25-16-5-4-13(8-15(16)9-17(25)18(26)27)14-6-7-29-21(2,3)11-14/h4-5,8-9,12,14H,6-7,10-11H2,1-3H3,(H,26,27)(H,23,24,28)/t12-,14-,22-/m0/s1

2.1.3 InChI Key

VWANSYGDVGYGTG-RGDDPNHNSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5-[(s)-2,2-dimethyltetrahydro-2h-pyran-4-yl]-1-[(1s,2s)-2-methyl-1-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)cyclopropyl]-1h-indole-2-carboxylic Acid

2. 998-343-2

3. 2212021-83-3

4. G80856

2.3 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₅N₃O₅
Molecular Weight	411.5 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	102
Heavy Atom Count	30
Formal Charge	0
Complexity	783
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1