4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid

C24H33N3O6S — CID 71120481

IUPAC4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)CCCC(=O)O)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C24H33N3O6S/c1-3-34(31,32)27-21-7-6-17(24(30)25(2)11-4-5-23(28)29)15-19(21)20-16-26(12-8-22(20)27)18-9-13-33-14-10-18/h6-7,15,18H,3-5,8-14,16H2,1-2H3,(H,28,29)
InChIKeyCEYWHALYYLYPHN-UHFFFAOYSA-N
MW491.61 g/mol
LogP2.31
Rot. Bonds8

About 4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid

4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid (PubChem CID 71120481) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid
PubChem CID71120481
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Name4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)CCCC(=O)O)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C24H33N3O6S/c1-3-34(31,32)27-21-7-6-17(24(30)25(2)11-4-5-23(28)29)15-19(21)20-16-26(12-8-22(20)27)18-9-13-33-14-10-18/h6-7,15,18H,3-5,8-14,16H2,1-2H3,(H,28,29)
InChIKeyCEYWHALYYLYPHN-UHFFFAOYSA-N
XLogP2.31
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(cyclopropylamino)-2-oxoethyl]-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196554
2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-(4-nitroso-4-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
CID 143648017
N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid
CID 160670213
N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196773
2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
CID 143648015
[5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296376
(4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
CID 59316076
N-ethyl-9-ethylsulfonyl-6-(oxan-4-yl)-N-[3-(oxetan-3-yl)-2-oxopropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 58326286
4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid
CID 120513958
ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 143647993
N-[4-(2,2-difluoroethylamino)-4-oxobutyl]-9-ethyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196323
N-[3-(cyclopropylamino)-3-oxopropyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 161292285

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid (CID 71120481) is 4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid is CCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)CCCC(=O)O)ccc31)CN(C1CCOCC1)CC2.
What is the InChIKey of 4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid?
The InChIKey is CEYWHALYYLYPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-3-34(31,32)27-21-7-6-17(24(30)25(2)11-4-5-23(28)29)15-19(21)20-16-26(12-8-22(20)27)18-9-13-33-14-10-18/h6-7,15,18H,3-5,8-14,16H2,1-2H3,(H,28,29).
What are the key properties of 4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid?
4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid has a molecular weight of 491.61 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 71120481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).