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

C26H22BrN5O2 — CID 11800020

IUPAC4-bromo-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(Br)c23)cc1
InChIInChI=1S/C26H22BrN5O2/c1-16-29-21-13-28-12-11-22(21)31(16)14-17-7-9-18(10-8-17)25(33)19-15-32(26(34)30(2)3)23-6-4-5-20(27)24(19)23/h4-13,15H,14H2,1-3H3
InChIKeyGVQIXXPXVRIRJW-UHFFFAOYSA-N
MW516.40 g/mol
LogP5.27
Rot. Bonds4

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

4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide (PubChem CID 11800020) has the molecular formula C26H22BrN5O2 and a molecular weight of 516.40 g/mol. Its IUPAC name is 4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide.

Molecular Properties

Compound Name4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
PubChem CID11800020
Molecular FormulaC26H22BrN5O2
Molecular Weight516.40 g/mol
Exact Mass515.10
IUPAC Name4-bromo-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(Br)c23)cc1
InChIInChI=1S/C26H22BrN5O2/c1-16-29-21-13-28-12-11-22(21)31(16)14-17-7-9-18(10-8-17)25(33)19-15-32(26(34)30(2)3)23-6-4-5-20(27)24(19)23/h4-13,15H,14H2,1-3H3
InChIKeyGVQIXXPXVRIRJW-UHFFFAOYSA-N
XLogP5.27
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide?
The IUPAC name of 4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide (CID 11800020) is 4-bromo-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-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide?
The canonical SMILES for 4-bromo-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(Br)c23)cc1.
What is the InChIKey of 4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide?
The InChIKey is GVQIXXPXVRIRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O2/c1-16-29-21-13-28-12-11-22(21)31(16)14-17-7-9-18(10-8-17)25(33)19-15-32(26(34)30(2)3)23-6-4-5-20(27)24(19)23/h4-13,15H,14H2,1-3H3.
What are the key properties of 4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide?
4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide has a molecular weight of 516.40 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide is sourced from PubChem (CID 11800020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).