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

C30H27N5O4 — CID 155431418

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

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-methoxyphenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155431418) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-methoxyphenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-methoxyphenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 155431418
• Molecular Formula: C30H27N5O4
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-methoxyphenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: COc1ccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)cc1
• InChI: InChI=1S/C30H27N5O4/c1-35-17-23(19-11-13-21(39-2)14-12-19)22-15-26(33-27(22)30(35)38)29(37)32-16-18-7-9-20(10-8-18)28(36)34-25-6-4-3-5-24(25)31/h3-15,17,33H,16,31H2,1-2H3,(H,32,37)(H,34,36)
• InChIKey: JHOCOFJBWLHCTN-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 131.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	4.31
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]-4-(4-methoxyphenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-methoxyphenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155431418) is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-methoxyphenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

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

The canonical SMILES for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-methoxyphenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is COc1ccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)cc1.

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

The InChIKey is JHOCOFJBWLHCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4/c1-35-17-23(19-11-13-21(39-2)14-12-19)22-15-26(33-27(22)30(35)38)29(37)32-16-18-7-9-20(10-8-18)28(36)34-25-6-4-3-5-24(25)31/h3-15,17,33H,16,31H2,1-2H3,(H,32,37)(H,34,36).

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

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-methoxyphenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 4.31, 7 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]-4-(4-methoxyphenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155431418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).