6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide

C31H26FN5O3S — CID 18993177

IUPAC6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(S(=O)(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)cc1
InChIInChI=1S/C31H26FN5O3S/c1-20-34-28-17-33-15-14-29(28)36(20)18-21-4-6-23(7-5-21)31(38)27-19-37(41(39,40)35(2)3)30-16-24(10-13-26(27)30)22-8-11-25(32)12-9-22/h4-17,19H,18H2,1-3H3
InChIKeyVXAVUDKMYJLYPS-UHFFFAOYSA-N
MW567.65 g/mol
LogP5.43
Rot. Bonds7

About 6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide

6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide (PubChem CID 18993177) has the molecular formula C31H26FN5O3S and a molecular weight of 567.65 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide
PubChem CID18993177
Molecular FormulaC31H26FN5O3S
Molecular Weight567.65 g/mol
Exact Mass567.17
IUPAC Name6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(S(=O)(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)cc1
InChIInChI=1S/C31H26FN5O3S/c1-20-34-28-17-33-15-14-29(28)36(20)18-21-4-6-23(7-5-21)31(38)27-19-37(41(39,40)35(2)3)30-16-24(10-13-26(27)30)22-8-11-25(32)12-9-22/h4-17,19H,18H2,1-3H3
InChIKeyVXAVUDKMYJLYPS-UHFFFAOYSA-N
XLogP5.43
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide?
The IUPAC name of 6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide (CID 18993177) is 6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide.
What is the SMILES notation for 6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide?
The canonical SMILES for 6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide is Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(S(=O)(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide?
The InChIKey is VXAVUDKMYJLYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O3S/c1-20-34-28-17-33-15-14-29(28)36(20)18-21-4-6-23(7-5-21)31(38)27-19-37(41(39,40)35(2)3)30-16-24(10-13-26(27)30)22-8-11-25(32)12-9-22/h4-17,19H,18H2,1-3H3.
What are the key properties of 6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide?
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide has a molecular weight of 567.65 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-sulfonamide is sourced from PubChem (CID 18993177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).