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

C32H34N4O6 — CID 3941511

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

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3941511) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 3941511
• Molecular Formula: C32H34N4O6
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.25
• IUPAC Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H34N4O6/c1-41-20-19-35(31(37)16-11-24-7-12-27(13-8-24)36(39)40)23-32(38)34(22-25-9-14-28(42-2)15-10-25)18-17-26-21-33-30-6-4-3-5-29(26)30/h3-16,21,33H,17-20,22-23H2,1-2H3
• InChIKey: WRXZPLCUZRRWTB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 118.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	4.84
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-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 3941511) is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is WRXZPLCUZRRWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-41-20-19-35(31(37)16-11-24-7-12-27(13-8-24)36(39)40)23-32(38)34(22-25-9-14-28(42-2)15-10-25)18-17-26-21-33-30-6-4-3-5-29(26)30/h3-16,21,33H,17-20,22-23H2,1-2H3.

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

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 570.65 g/mol, XLogP of 4.84, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3941511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).