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

C36H29N5O4 — CID 10793625

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

methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate (PubChem CID 10793625) has the molecular formula C36H29N5O4 and a molecular weight of 595.66 g/mol. Its IUPAC name is methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate
• PubChem CID: 10793625
• Molecular Formula: C36H29N5O4
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.22
• IUPAC Name: methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate
• SMILES: COC(=O)c1cc(C#Cc2ccccc2)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
• InChI: InChI=1S/C36H29N5O4/c1-23-38-30-20-37-17-16-31(30)40(23)21-25-12-14-27(15-13-25)34(42)29-22-41(36(44)39(2)3)32-19-26(11-10-24-8-6-5-7-9-24)18-28(33(29)32)35(43)45-4/h5-9,12-20,22H,21H2,1-4H3
• InChIKey: PCWYOALOJNIXDK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 99.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate?

The IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate (CID 10793625) is methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate.

What is the SMILES notation for methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate?

The canonical SMILES for methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate is COC(=O)c1cc(C#Cc2ccccc2)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C.

What is the InChIKey of methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate?

The InChIKey is PCWYOALOJNIXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O4/c1-23-38-30-20-37-17-16-31(30)40(23)21-25-12-14-27(15-13-25)34(42)29-22-41(36(44)39(2)3)32-19-26(11-10-24-8-6-5-7-9-24)18-28(33(29)32)35(43)45-4/h5-9,12-20,22H,21H2,1-4H3.

What are the key properties of methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate?

methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate has a molecular weight of 595.66 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylate is sourced from PubChem (CID 10793625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).