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

C32H28FN5O3S — CID 18993219

IUPACN-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(CCNS(C)(=O)=O)c3cc(-c4ccc(F)cc4)ccc23)cc1
InChIInChI=1S/C32H28FN5O3S/c1-21-36-29-18-34-14-13-30(29)38(21)19-22-3-5-24(6-4-22)32(39)28-20-37(16-15-35-42(2,40)41)31-17-25(9-12-27(28)31)23-7-10-26(33)11-8-23/h3-14,17-18,20,35H,15-16,19H2,1-2H3
InChIKeyQKVDPAHLIBTGJR-UHFFFAOYSA-N
MW581.67 g/mol
LogP5.33
Rot. Bonds9

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

N-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide (PubChem CID 18993219) has the molecular formula C32H28FN5O3S and a molecular weight of 581.67 g/mol. Its IUPAC name is N-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide
PubChem CID18993219
Molecular FormulaC32H28FN5O3S
Molecular Weight581.67 g/mol
Exact Mass581.19
IUPAC NameN-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(CCNS(C)(=O)=O)c3cc(-c4ccc(F)cc4)ccc23)cc1
InChIInChI=1S/C32H28FN5O3S/c1-21-36-29-18-34-14-13-30(29)38(21)19-22-3-5-24(6-4-22)32(39)28-20-37(16-15-35-42(2,40)41)31-17-25(9-12-27(28)31)23-7-10-26(33)11-8-23/h3-14,17-18,20,35H,15-16,19H2,1-2H3
InChIKeyQKVDPAHLIBTGJR-UHFFFAOYSA-N
XLogP5.33
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide (CID 18993219) is N-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide is Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(CCNS(C)(=O)=O)c3cc(-c4ccc(F)cc4)ccc23)cc1.
What is the InChIKey of N-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide?
The InChIKey is QKVDPAHLIBTGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O3S/c1-21-36-29-18-34-14-13-30(29)38(21)19-22-3-5-24(6-4-22)32(39)28-20-37(16-15-35-42(2,40)41)31-17-25(9-12-27(28)31)23-7-10-26(33)11-8-23/h3-14,17-18,20,35H,15-16,19H2,1-2H3.
What are the key properties of N-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide?
N-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide has a molecular weight of 581.67 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 18993219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).