2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide

C31H26FN5O3S — CID 18993214

IUPAC2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(CCS(N)(=O)=O)c3cc(-c4ccc(F)cc4)ccc23)cc1
InChIInChI=1S/C31H26FN5O3S/c1-20-35-28-17-34-13-12-29(28)37(20)18-21-2-4-23(5-3-21)31(38)27-19-36(14-15-41(33,39)40)30-16-24(8-11-26(27)30)22-6-9-25(32)10-7-22/h2-13,16-17,19H,14-15,18H2,1H3,(H2,33,39,40)
InChIKeyKICWOQJGPXMBIN-UHFFFAOYSA-N
MW567.65 g/mol
LogP5.07
Rot. Bonds8

About 2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide

2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide (PubChem CID 18993214) has the molecular formula C31H26FN5O3S and a molecular weight of 567.65 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide
PubChem CID18993214
Molecular FormulaC31H26FN5O3S
Molecular Weight567.65 g/mol
Exact Mass567.17
IUPAC Name2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(CCS(N)(=O)=O)c3cc(-c4ccc(F)cc4)ccc23)cc1
InChIInChI=1S/C31H26FN5O3S/c1-20-35-28-17-34-13-12-29(28)37(20)18-21-2-4-23(5-3-21)31(38)27-19-36(14-15-41(33,39)40)30-16-24(8-11-26(27)30)22-6-9-25(32)10-7-22/h2-13,16-17,19H,14-15,18H2,1H3,(H2,33,39,40)
InChIKeyKICWOQJGPXMBIN-UHFFFAOYSA-N
XLogP5.07
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide?
The IUPAC name of 2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide (CID 18993214) is 2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide?
The canonical SMILES for 2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide is Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(CCS(N)(=O)=O)c3cc(-c4ccc(F)cc4)ccc23)cc1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide?
The InChIKey is KICWOQJGPXMBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O3S/c1-20-35-28-17-34-13-12-29(28)37(20)18-21-2-4-23(5-3-21)31(38)27-19-36(14-15-41(33,39)40)30-16-24(8-11-26(27)30)22-6-9-25(32)10-7-22/h2-13,16-17,19H,14-15,18H2,1H3,(H2,33,39,40).
What are the key properties of 2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide?
2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide has a molecular weight of 567.65 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethanesulfonamide is sourced from PubChem (CID 18993214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).