3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C32H37BrN4O2 — CID 3424112

About 3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 3424112) has the molecular formula C32H37BrN4O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is 3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 3424112
• Molecular Formula: C32H37BrN4O2
• Molecular Weight: 589.58 g/mol
• Exact Mass: 588.21
• IUPAC Name: 3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C32H37BrN4O2/c1-23(2)20-37(32(39)25-8-7-9-27(33)18-25)22-31(38)36(21-24-12-14-28(15-13-24)35(3)4)17-16-26-19-34-30-11-6-5-10-29(26)30/h5-15,18-19,23,34H,16-17,20-22H2,1-4H3
• InChIKey: LXJLMAPIBUKVPV-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 59.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 3424112) is 3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for 3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)c1cccc(Br)c1.

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

The InChIKey is LXJLMAPIBUKVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN4O2/c1-23(2)20-37(32(39)25-8-7-9-27(33)18-25)22-31(38)36(21-24-12-14-28(15-13-24)35(3)4)17-16-26-19-34-30-11-6-5-10-29(26)30/h5-15,18-19,23,34H,16-17,20-22H2,1-4H3.

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

3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 589.58 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 3424112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).