N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide

C29H32N6O3 — CID 54761314

About N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide (PubChem CID 54761314) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide
• PubChem CID: 54761314
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide
• SMILES: CN(C)CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C29H32N6O3/c1-35(2)18-27(36)33-26(15-21-17-31-24-9-5-3-7-22(21)24)29(38)32-16-19-11-13-20(14-12-19)28(37)34-25-10-6-4-8-23(25)30/h3-14,17,26,31H,15-16,18,30H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)
• InChIKey: WJDZWANTLCXSNS-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 132.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
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-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide (CID 54761314) is N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide is CN(C)CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide?

The InChIKey is WJDZWANTLCXSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-35(2)18-27(36)33-26(15-21-17-31-24-9-5-3-7-22(21)24)29(38)32-16-19-11-13-20(14-12-19)28(37)34-25-10-6-4-8-23(25)30/h3-14,17,26,31H,15-16,18,30H2,1-2H3,(H,32,38)(H,33,36)(H,34,37).

What are the key properties of N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide has a molecular weight of 512.61 g/mol, XLogP of 2.91, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide is sourced from PubChem (CID 54761314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).