N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide

C33H39N3O5 — CID 4066836

About N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide (PubChem CID 4066836) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 4066836
• Molecular Formula: C33H39N3O5
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.29
• IUPAC Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
• SMILES: CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CCCOC)C(=O)c2cccc(OC)c2)cc1
• InChI: InChI=1S/C33H39N3O5/c1-4-41-28-15-13-25(14-16-28)23-35(19-17-27-22-34-31-12-6-5-11-30(27)31)32(37)24-36(18-8-20-39-2)33(38)26-9-7-10-29(21-26)40-3/h5-7,9-16,21-22,34H,4,8,17-20,23-24H2,1-3H3
• InChIKey: RAISQFCIRGXOHS-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 84.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide (CID 4066836) is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The canonical SMILES for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide is CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CCCOC)C(=O)c2cccc(OC)c2)cc1.

What is the InChIKey of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The InChIKey is RAISQFCIRGXOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-4-41-28-15-13-25(14-16-28)23-35(19-17-27-22-34-31-12-6-5-11-30(27)31)32(37)24-36(18-8-20-39-2)33(38)26-9-7-10-29(21-26)40-3/h5-7,9-16,21-22,34H,4,8,17-20,23-24H2,1-3H3.

What are the key properties of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 557.69 g/mol, XLogP of 5.33, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4066836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).