N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

C32H33Cl2N3O2 — CID 5157043

About N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 5157043) has the molecular formula C32H33Cl2N3O2 and a molecular weight of 562.54 g/mol. Its IUPAC name is N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
• PubChem CID: 5157043
• Molecular Formula: C32H33Cl2N3O2
• Molecular Weight: 562.54 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C32H33Cl2N3O2/c1-2-3-18-36(31(38)16-14-24-9-5-4-6-10-24)23-32(39)37(22-25-13-15-28(33)29(34)20-25)19-17-26-21-35-30-12-8-7-11-27(26)30/h4-16,20-21,35H,2-3,17-19,22-23H2,1H3
• InChIKey: MQQNHPAJNAJLJU-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The IUPAC name of N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 5157043) is N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The canonical SMILES for N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(=O)C=Cc1ccccc1.

What is the InChIKey of N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The InChIKey is MQQNHPAJNAJLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N3O2/c1-2-3-18-36(31(38)16-14-24-9-5-4-6-10-24)23-32(39)37(22-25-13-15-28(33)29(34)20-25)19-17-26-21-35-30-12-8-7-11-27(26)30/h4-16,20-21,35H,2-3,17-19,22-23H2,1H3.

What are the key properties of N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 562.54 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 5157043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).