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

C29H24ClN5O3 — CID 155431419

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

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-chlorophenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155431419) has the molecular formula C29H24ClN5O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-chlorophenyl)-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-chlorophenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 155431419
• Molecular Formula: C29H24ClN5O3
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-chlorophenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: Cn1cc(-c2ccc(Cl)cc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
• InChI: InChI=1S/C29H24ClN5O3/c1-35-16-22(18-10-12-20(30)13-11-18)21-14-25(33-26(21)29(35)38)28(37)32-15-17-6-8-19(9-7-17)27(36)34-24-5-3-2-4-23(24)31/h2-14,16,33H,15,31H2,1H3,(H,32,37)(H,34,36)
• InChIKey: OJQNFXZXVAXQCA-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 122.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-chlorophenyl)-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-chlorophenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155431419) is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cn1cc(-c2ccc(Cl)cc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O.

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

The InChIKey is OJQNFXZXVAXQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O3/c1-35-16-22(18-10-12-20(30)13-11-18)21-14-25(33-26(21)29(35)38)28(37)32-15-17-6-8-19(9-7-17)27(36)34-24-5-3-2-4-23(24)31/h2-14,16,33H,15,31H2,1H3,(H,32,37)(H,34,36).

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

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-chlorophenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 526.00 g/mol, XLogP of 4.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-chlorophenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155431419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).