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

C25H27BrN6O2 — CID 54019390

IUPAC4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]indole-1-carboxamide
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)c2cn(C(=O)N(C)C)c3cccc(Br)c23)CC1
InChIInChI=1S/C25H27BrN6O2/c1-16-28-20-13-27-10-7-21(20)31(16)14-17-8-11-30(12-9-17)24(33)18-15-32(25(34)29(2)3)22-6-4-5-19(26)23(18)22/h4-7,10,13,15,17H,8-9,11-12,14H2,1-3H3
InChIKeyKXWLIQJUDBXLOD-UHFFFAOYSA-N
MW523.44 g/mol
LogP4.54
Rot. Bonds3

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

4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]indole-1-carboxamide (PubChem CID 54019390) has the molecular formula C25H27BrN6O2 and a molecular weight of 523.44 g/mol. Its IUPAC name is 4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]indole-1-carboxamide.

Molecular Properties

Compound Name4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]indole-1-carboxamide
PubChem CID54019390
Molecular FormulaC25H27BrN6O2
Molecular Weight523.44 g/mol
Exact Mass522.14
IUPAC Name4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]indole-1-carboxamide
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)c2cn(C(=O)N(C)C)c3cccc(Br)c23)CC1
InChIInChI=1S/C25H27BrN6O2/c1-16-28-20-13-27-10-7-21(20)31(16)14-17-8-11-30(12-9-17)24(33)18-15-32(25(34)29(2)3)22-6-4-5-19(26)23(18)22/h4-7,10,13,15,17H,8-9,11-12,14H2,1-3H3
InChIKeyKXWLIQJUDBXLOD-UHFFFAOYSA-N
XLogP4.54
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.44
LogP ≤ 54.54
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]piperidine-1-carbonyl]indole-1-carboxamide?
The IUPAC name of 4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]indole-1-carboxamide (CID 54019390) is 4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]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]piperidine-1-carbonyl]indole-1-carboxamide?
The canonical SMILES for 4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]indole-1-carboxamide is Cc1nc2cnccc2n1CC1CCN(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]piperidine-1-carbonyl]indole-1-carboxamide?
The InChIKey is KXWLIQJUDBXLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN6O2/c1-16-28-20-13-27-10-7-21(20)31(16)14-17-8-11-30(12-9-17)24(33)18-15-32(25(34)29(2)3)22-6-4-5-19(26)23(18)22/h4-7,10,13,15,17H,8-9,11-12,14H2,1-3H3.
What are the key properties of 4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]indole-1-carboxamide?
4-bromo-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]indole-1-carboxamide has a molecular weight of 523.44 g/mol, XLogP of 4.54, 3 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]piperidine-1-carbonyl]indole-1-carboxamide is sourced from PubChem (CID 54019390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).