N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C35H29N5O4 — CID 155431230

About N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155431230) has the molecular formula C35H29N5O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 155431230
• Molecular Formula: C35H29N5O4
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.22
• IUPAC Name: N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
• InChI: InChI=1S/C35H29N5O4/c1-40-21-27(25-11-5-8-14-31(25)44-24-9-3-2-4-10-24)26-19-30(38-32(26)35(40)43)34(42)37-20-22-15-17-23(18-16-22)33(41)39-29-13-7-6-12-28(29)36/h2-19,21,38H,20,36H2,1H3,(H,37,42)(H,39,41)
• InChIKey: BXNOLMGJPGBWLA-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 131.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155431230) is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O.

What is the InChIKey of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is BXNOLMGJPGBWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5O4/c1-40-21-27(25-11-5-8-14-31(25)44-24-9-3-2-4-10-24)26-19-30(38-32(26)35(40)43)34(42)37-20-22-15-17-23(18-16-22)33(41)39-29-13-7-6-12-28(29)36/h2-19,21,38H,20,36H2,1H3,(H,37,42)(H,39,41).

What are the key properties of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 583.65 g/mol, XLogP of 6.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155431230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).