[1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate

C29H28N6O4 — CID 11800214

IUPAC[1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(OC(=O)N(C)C)c23)cc1
InChIInChI=1S/C29H28N6O4/c1-18-31-22-15-30-14-13-23(22)34(18)16-19-9-11-20(12-10-19)27(36)21-17-35(28(37)32(2)3)24-7-6-8-25(26(21)24)39-29(38)33(4)5/h6-15,17H,16H2,1-5H3
InChIKeyWGCISOKHJYGCNE-UHFFFAOYSA-N
MW524.58 g/mol
LogP4.56
Rot. Bonds5

About [1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate

[1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate (PubChem CID 11800214) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is [1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate
PubChem CID11800214
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Name[1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(OC(=O)N(C)C)c23)cc1
InChIInChI=1S/C29H28N6O4/c1-18-31-22-15-30-14-13-23(22)34(18)16-19-9-11-20(12-10-19)27(36)21-17-35(28(37)32(2)3)24-7-6-8-25(26(21)24)39-29(38)33(4)5/h6-15,17H,16H2,1-5H3
InChIKeyWGCISOKHJYGCNE-UHFFFAOYSA-N
XLogP4.56
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate (CID 11800214) is [1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate is Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(OC(=O)N(C)C)c23)cc1.
What is the InChIKey of [1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate?
The InChIKey is WGCISOKHJYGCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-18-31-22-15-30-14-13-23(22)34(18)16-19-9-11-20(12-10-19)27(36)21-17-35(28(37)32(2)3)24-7-6-8-25(26(21)24)39-29(38)33(4)5/h6-15,17H,16H2,1-5H3.
What are the key properties of [1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate?
[1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate has a molecular weight of 524.58 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 11800214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).