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

C32H31N5O4 — CID 162656186

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

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 162656186) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 162656186
• Molecular Formula: C32H31N5O4
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.24
• IUPAC Name: N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: Cn1cc(-c2cccc(C(C)(C)O)c2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
• InChI: InChI=1S/C32H31N5O4/c1-32(2,41)22-8-6-7-21(15-22)24-18-37(3)31(40)28-23(24)16-27(35-28)30(39)34-17-19-11-13-20(14-12-19)29(38)36-26-10-5-4-9-25(26)33/h4-16,18,35,41H,17,33H2,1-3H3,(H,34,39)(H,36,38)
• InChIKey: KPCAJGRRDIGSEF-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 142.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	5
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-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 162656186) is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]-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-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cn1cc(-c2cccc(C(C)(C)O)c2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O.

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

The InChIKey is KPCAJGRRDIGSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-32(2,41)22-8-6-7-21(15-22)24-18-37(3)31(40)28-23(24)16-27(35-28)30(39)34-17-19-11-13-20(14-12-19)29(38)36-26-10-5-4-9-25(26)33/h4-16,18,35,41H,17,33H2,1-3H3,(H,34,39)(H,36,38).

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

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 549.63 g/mol, XLogP of 4.53, 7 rotatable bonds, 5 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-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 162656186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).