N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

C33H34N4O6 — CID 4655089

About N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4655089) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 4655089
• Molecular Formula: C33H34N4O6
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.25
• IUPAC Name: N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)C2CC2)cc1OC
• InChI: InChI=1S/C33H34N4O6/c1-42-30-15-9-24(19-31(30)43-2)21-35(18-17-25-20-34-29-6-4-3-5-28(25)29)33(39)22-36(26-13-14-26)32(38)16-10-23-7-11-27(12-8-23)37(40)41/h3-12,15-16,19-20,26,34H,13-14,17-18,21-22H2,1-2H3
• InChIKey: SFRMSRRHIABWMT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 118.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 4655089) is N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)C2CC2)cc1OC.

What is the InChIKey of N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is SFRMSRRHIABWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-42-30-15-9-24(19-31(30)43-2)21-35(18-17-25-20-34-29-6-4-3-5-28(25)29)33(39)22-36(26-13-14-26)32(38)16-10-23-7-11-27(12-8-23)37(40)41/h3-12,15-16,19-20,26,34H,13-14,17-18,21-22H2,1-2H3.

What are the key properties of N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 582.66 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4655089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).