methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate

C34H28FN5O4 — CID 10841126

IUPACmethyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIInChI=1S/C34H28FN5O4/c1-20-37-28-17-36-14-13-29(28)39(20)18-21-5-7-23(8-6-21)32(41)27-19-40(34(43)38(2)3)30-16-24(22-9-11-25(35)12-10-22)15-26(31(27)30)33(42)44-4/h5-17,19H,18H2,1-4H3
InChIKeyCMICIAVRPDZHDE-UHFFFAOYSA-N
MW589.63 g/mol
LogP6.10
Rot. Bonds6

About methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate

methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (PubChem CID 10841126) has the molecular formula C34H28FN5O4 and a molecular weight of 589.63 g/mol. Its IUPAC name is methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
PubChem CID10841126
Molecular FormulaC34H28FN5O4
Molecular Weight589.63 g/mol
Exact Mass589.21
IUPAC Namemethyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIInChI=1S/C34H28FN5O4/c1-20-37-28-17-36-14-13-29(28)39(20)18-21-5-7-23(8-6-21)32(41)27-19-40(34(43)38(2)3)30-16-24(22-9-11-25(35)12-10-22)15-26(31(27)30)33(42)44-4/h5-17,19H,18H2,1-4H3
InChIKeyCMICIAVRPDZHDE-UHFFFAOYSA-N
XLogP6.10
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10529249
6-Benzofuran-2-yl-1-dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10531810
1-Dimethylcarbamoyl-3-[4-(2-methyl-benzoimidazol-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10791349
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1-(propane-2-sulfonyl)-1H-indole-4-carboxylic acid methyl ester
CID 10792315
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid benzyl ester
CID 10816905
1-Dimethylcarbamoyl-3-{2-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-acetyl}-1H-indole-4-carboxylic acid methyl ester
CID 10767539
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-6-phenylethynyl-1H-indole-4-carboxylic acid methyl ester
CID 10793625
1-(3,3-Dimethyl-2-oxo-butyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 44385903
1-Dimethylcarbamoyl-3-[7-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-heptanoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10505183
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1,4-dicarboxylic acid bis-dimethylamide
CID 10505821
3-[4-(2-Methyl-benzoimidazol-1-ylmethyl)-benzoyl]-1-(pyrrolidine-1-carbonyl)-1H-indole-4-carboxylic acid methyl ester
CID 10506156
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10550254

Frequently Asked Questions

What is the IUPAC name of methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The IUPAC name of methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (CID 10841126) is methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is COC(=O)c1cc(-c2ccc(F)cc2)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C.
What is the InChIKey of methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The InChIKey is CMICIAVRPDZHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN5O4/c1-20-37-28-17-36-14-13-29(28)39(20)18-21-5-7-23(8-6-21)32(41)27-19-40(34(43)38(2)3)30-16-24(22-9-11-25(35)12-10-22)15-26(31(27)30)33(42)44-4/h5-17,19H,18H2,1-4H3.
What are the key properties of methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate has a molecular weight of 589.63 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(dimethylcarbamoyl)-6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is sourced from PubChem (CID 10841126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).