(E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one

C32H44N4O2 — CID 144846948

About (E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 144846948) has the molecular formula C32H44N4O2 and a molecular weight of 516.73 g/mol. Its IUPAC name is (E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 144846948
• Molecular Formula: C32H44N4O2
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.35
• IUPAC Name: (E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: CCc1ccc(CCN2CCN(C(=O)/C=C/c3c(C)n(CCCN(C)C)c4ccc(OC)cc34)CC2)cc1
• InChI: InChI=1S/C32H44N4O2/c1-6-26-8-10-27(11-9-26)16-19-34-20-22-35(23-21-34)32(37)15-13-29-25(2)36(18-7-17-33(3)4)31-14-12-28(38-5)24-30(29)31/h8-15,24H,6-7,16-23H2,1-5H3/b15-13+
• InChIKey: GLACUTJRGRHHCB-FYWRMAATSA-N
• XLogP: 4.87
• TPSA: 40.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	4.87
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]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one (CID 144846948) is (E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one is CCc1ccc(CCN2CCN(C(=O)/C=C/c3c(C)n(CCCN(C)C)c4ccc(OC)cc34)CC2)cc1.

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

The InChIKey is GLACUTJRGRHHCB-FYWRMAATSA-N. The full InChI is InChI=1S/C32H44N4O2/c1-6-26-8-10-27(11-9-26)16-19-34-20-22-35(23-21-34)32(37)15-13-29-25(2)36(18-7-17-33(3)4)31-14-12-28(38-5)24-30(29)31/h8-15,24H,6-7,16-23H2,1-5H3/b15-13+.

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

(E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 516.73 g/mol, XLogP of 4.87, 11 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]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 144846948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).