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

C33H28N6O3 — CID 10721536

IUPAC4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(NC(=O)c4ccccc4)c23)cc1
InChIInChI=1S/C33H28N6O3/c1-21-35-27-18-34-17-16-28(27)38(21)19-22-12-14-23(15-13-22)31(40)25-20-39(33(42)37(2)3)29-11-7-10-26(30(25)29)36-32(41)24-8-5-4-6-9-24/h4-18,20H,19H2,1-3H3,(H,36,41)
InChIKeyQBMREVAPGJWHEC-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.76
Rot. Bonds6

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

4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide (PubChem CID 10721536) has the molecular formula C33H28N6O3 and a molecular weight of 556.63 g/mol. Its IUPAC name is 4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide.

Molecular Properties

Compound Name4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
PubChem CID10721536
Molecular FormulaC33H28N6O3
Molecular Weight556.63 g/mol
Exact Mass556.22
IUPAC Name4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(NC(=O)c4ccccc4)c23)cc1
InChIInChI=1S/C33H28N6O3/c1-21-35-27-18-34-17-16-28(27)38(21)19-22-12-14-23(15-13-22)31(40)25-20-39(33(42)37(2)3)29-11-7-10-26(30(25)29)36-32(41)24-8-5-4-6-9-24/h4-18,20H,19H2,1-3H3,(H,36,41)
InChIKeyQBMREVAPGJWHEC-UHFFFAOYSA-N
XLogP5.76
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide?
The IUPAC name of 4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide (CID 10721536) is 4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide.
What is the SMILES notation for 4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide?
The canonical SMILES for 4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide is Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(NC(=O)c4ccccc4)c23)cc1.
What is the InChIKey of 4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide?
The InChIKey is QBMREVAPGJWHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O3/c1-21-35-27-18-34-17-16-28(27)38(21)19-22-12-14-23(15-13-22)31(40)25-20-39(33(42)37(2)3)29-11-7-10-26(30(25)29)36-32(41)24-8-5-4-6-9-24/h4-18,20H,19H2,1-3H3,(H,36,41).
What are the key properties of 4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide?
4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide has a molecular weight of 556.63 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide is sourced from PubChem (CID 10721536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).