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

C31H33Cl2N3O4 — CID 3567855

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

N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide (PubChem CID 3567855) has the molecular formula C31H33Cl2N3O4 and a molecular weight of 582.53 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 3567855
• Molecular Formula: C31H33Cl2N3O4
• Molecular Weight: 582.53 g/mol
• Exact Mass: 581.18
• IUPAC Name: N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C31H33Cl2N3O4/c1-39-17-5-15-36(31(38)23-9-11-25(40-2)12-10-23)21-30(37)35(20-22-8-13-27(32)28(33)18-22)16-14-24-19-34-29-7-4-3-6-26(24)29/h3-4,6-13,18-19,34H,5,14-17,20-21H2,1-2H3
• InChIKey: YYOUITOEXXKDSD-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide (CID 3567855) is N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(OC)cc1.

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

The InChIKey is YYOUITOEXXKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O4/c1-39-17-5-15-36(31(38)23-9-11-25(40-2)12-10-23)21-30(37)35(20-22-8-13-27(32)28(33)18-22)16-14-24-19-34-29-7-4-3-6-26(24)29/h3-4,6-13,18-19,34H,5,14-17,20-21H2,1-2H3.

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

N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 582.53 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3567855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).