N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide

C34H40Cl2N4O2 — CID 58967876

About N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide (PubChem CID 58967876) has the molecular formula C34H40Cl2N4O2 and a molecular weight of 607.63 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide
• PubChem CID: 58967876
• Molecular Formula: C34H40Cl2N4O2
• Molecular Weight: 607.63 g/mol
• Exact Mass: 606.25
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide
• SMILES: CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCN(CCCOc4ccccc4)CC3)c12
• InChI: InChI=1S/C34H40Cl2N4O2/c1-2-27-9-6-12-29-30(34(41)37-24-26-13-14-31(35)32(36)23-26)25-40(33(27)29)17-7-15-38-18-20-39(21-19-38)16-8-22-42-28-10-4-3-5-11-28/h3-6,9-14,23,25H,2,7-8,15-22,24H2,1H3,(H,37,41)
• InChIKey: UVXMKFMTPSNFBB-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	6.92
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-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide (CID 58967876) is N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide is CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCN(CCCOc4ccccc4)CC3)c12.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide?

The InChIKey is UVXMKFMTPSNFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N4O2/c1-2-27-9-6-12-29-30(34(41)37-24-26-13-14-31(35)32(36)23-26)25-40(33(27)29)17-7-15-38-18-20-39(21-19-38)16-8-22-42-28-10-4-3-5-11-28/h3-6,9-14,23,25H,2,7-8,15-22,24H2,1H3,(H,37,41).

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide?

N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide has a molecular weight of 607.63 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide is sourced from PubChem (CID 58967876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).