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

C29H27FN6O4 — CID 10697758

IUPAC[1-(dimethylcarbamoyl)-3-[3-fluoro-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)cc1F
InChIInChI=1S/C29H27FN6O4/c1-17-32-22-14-31-12-11-23(22)35(17)15-19-10-9-18(13-21(19)30)27(37)20-16-36(28(38)33(2)3)24-7-6-8-25(26(20)24)40-29(39)34(4)5/h6-14,16H,15H2,1-5H3
InChIKeyWUKANRUAGHCRID-UHFFFAOYSA-N
MW542.57 g/mol
LogP4.70
Rot. Bonds5

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

[1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate (PubChem CID 10697758) has the molecular formula C29H27FN6O4 and a molecular weight of 542.57 g/mol. Its IUPAC name is [1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate
PubChem CID10697758
Molecular FormulaC29H27FN6O4
Molecular Weight542.57 g/mol
Exact Mass542.21
IUPAC Name[1-(dimethylcarbamoyl)-3-[3-fluoro-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)cc1F
InChIInChI=1S/C29H27FN6O4/c1-17-32-22-14-31-12-11-23(22)35(17)15-19-10-9-18(13-21(19)30)27(37)20-16-36(28(38)33(2)3)24-7-6-8-25(26(20)24)40-29(39)34(4)5/h6-14,16H,15H2,1-5H3
InChIKeyWUKANRUAGHCRID-UHFFFAOYSA-N
XLogP4.70
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate (CID 10697758) is [1-(dimethylcarbamoyl)-3-[3-fluoro-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-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [1-(dimethylcarbamoyl)-3-[3-fluoro-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)cc1F.
What is the InChIKey of [1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate?
The InChIKey is WUKANRUAGHCRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O4/c1-17-32-22-14-31-12-11-23(22)35(17)15-19-10-9-18(13-21(19)30)27(37)20-16-36(28(38)33(2)3)24-7-6-8-25(26(20)24)40-29(39)34(4)5/h6-14,16H,15H2,1-5H3.
What are the key properties of [1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate?
[1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate has a molecular weight of 542.57 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indol-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 10697758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).