(E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one

C31H42N4O2 — CID 129198830

About (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 129198830) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 129198830
• Molecular Formula: C31H42N4O2
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.33
• IUPAC Name: (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1cccc(CCN2CCN(C(=O)/C=C/c3c(C)n(CCCN(C)C)c4ccc(C)cc34)CC2)c1
• InChI: InChI=1S/C31H42N4O2/c1-24-10-12-30-29(22-24)28(25(2)35(30)16-7-15-32(3)4)11-13-31(36)34-20-18-33(19-21-34)17-14-26-8-6-9-27(23-26)37-5/h6,8-13,22-23H,7,14-21H2,1-5H3/b13-11+
• InChIKey: QSMMPSYKQAPDCO-ACCUITESSA-N
• XLogP: 4.62
• TPSA: 40.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one (CID 129198830) is (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one is COc1cccc(CCN2CCN(C(=O)/C=C/c3c(C)n(CCCN(C)C)c4ccc(C)cc34)CC2)c1.

What is the InChIKey of (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is QSMMPSYKQAPDCO-ACCUITESSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-24-10-12-30-29(22-24)28(25(2)35(30)16-7-15-32(3)4)11-13-31(36)34-20-18-33(19-21-34)17-14-26-8-6-9-27(23-26)37-5/h6,8-13,22-23H,7,14-21H2,1-5H3/b13-11+.

What are the key properties of (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 502.70 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129198830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).