N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide

C25H31N5O4S — CID 123149280

IUPACN-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide
SMILESCCCC(CC(=O)NS(=O)(=O)CC)n1c(=O)n([C@@H](C)c2c[nH]c3cccc(C)c23)c2cccnc21
InChIInChI=1S/C25H31N5O4S/c1-5-9-18(14-22(31)28-35(33,34)6-2)30-24-21(12-8-13-26-24)29(25(30)32)17(4)19-15-27-20-11-7-10-16(3)23(19)20/h7-8,10-13,15,17-18,27H,5-6,9,14H2,1-4H3,(H,28,31)/t17-,18?/m0/s1
InChIKeyZSMOQWCDGREVEZ-ZENAZSQFSA-N
MW497.62 g/mol
LogP3.79
Rot. Bonds9

About N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide

N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide (PubChem CID 123149280) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide.

Molecular Properties

Compound NameN-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide
PubChem CID123149280
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC NameN-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide
SMILESCCCC(CC(=O)NS(=O)(=O)CC)n1c(=O)n([C@@H](C)c2c[nH]c3cccc(C)c23)c2cccnc21
InChIInChI=1S/C25H31N5O4S/c1-5-9-18(14-22(31)28-35(33,34)6-2)30-24-21(12-8-13-26-24)29(25(30)32)17(4)19-15-27-20-11-7-10-16(3)23(19)20/h7-8,10-13,15,17-18,27H,5-6,9,14H2,1-4H3,(H,28,31)/t17-,18?/m0/s1
InChIKeyZSMOQWCDGREVEZ-ZENAZSQFSA-N
XLogP3.79
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide?
The IUPAC name of N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide (CID 123149280) is N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide.
What is the SMILES notation for N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide?
The canonical SMILES for N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide is CCCC(CC(=O)NS(=O)(=O)CC)n1c(=O)n([C@@H](C)c2c[nH]c3cccc(C)c23)c2cccnc21.
What is the InChIKey of N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide?
The InChIKey is ZSMOQWCDGREVEZ-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-5-9-18(14-22(31)28-35(33,34)6-2)30-24-21(12-8-13-26-24)29(25(30)32)17(4)19-15-27-20-11-7-10-16(3)23(19)20/h7-8,10-13,15,17-18,27H,5-6,9,14H2,1-4H3,(H,28,31)/t17-,18?/m0/s1.
What are the key properties of N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide?
N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide has a molecular weight of 497.62 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfonyl-3-[1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanamide is sourced from PubChem (CID 123149280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).