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

C30H30BrCl2N3O3 — CID 3612524

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

3-bromo-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 3612524) has the molecular formula C30H30BrCl2N3O3 and a molecular weight of 631.40 g/mol. Its IUPAC name is 3-bromo-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 3612524
• Molecular Formula: C30H30BrCl2N3O3
• Molecular Weight: 631.40 g/mol
• Exact Mass: 629.08
• IUPAC Name: 3-bromo-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C30H30BrCl2N3O3/c1-39-15-5-13-36(30(38)22-6-4-7-24(31)17-22)20-29(37)35(19-21-10-11-26(32)27(33)16-21)14-12-23-18-34-28-9-3-2-8-25(23)28/h2-4,6-11,16-18,34H,5,12-15,19-20H2,1H3
• InChIKey: KXKMZEKIMYLLTD-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.40
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 3612524) is 3-bromo-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for 3-bromo-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Br)c1.

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

The InChIKey is KXKMZEKIMYLLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrCl2N3O3/c1-39-15-5-13-36(30(38)22-6-4-7-24(31)17-22)20-29(37)35(19-21-10-11-26(32)27(33)16-21)14-12-23-18-34-28-9-3-2-8-25(23)28/h2-4,6-11,16-18,34H,5,12-15,19-20H2,1H3.

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

3-bromo-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 631.40 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3612524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).