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

C33H46N4O2 — CID 129198799

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

(E)-3-[1-[3-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 129198799) has the molecular formula C33H46N4O2 and a molecular weight of 530.76 g/mol. Its IUPAC name is (E)-3-[1-[3-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[1-[3-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 129198799
• Molecular Formula: C33H46N4O2
• Molecular Weight: 530.76 g/mol
• Exact Mass: 530.36
• IUPAC Name: (E)-3-[1-[3-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: CCN(CC)CCCn1c(C)c(/C=C/C(=O)N2CCN(CCc3ccc(OC)cc3)CC2)c2cc(C)ccc21
• InChI: InChI=1S/C33H46N4O2/c1-6-34(7-2)18-8-19-37-27(4)30(31-25-26(3)9-15-32(31)37)14-16-33(38)36-23-21-35(22-24-36)20-17-28-10-12-29(39-5)13-11-28/h9-16,25H,6-8,17-24H2,1-5H3/b16-14+
• InChIKey: NWKHPUWTRQNMIB-JQIJEIRASA-N
• XLogP: 5.40
• TPSA: 40.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	5.40
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-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[1-[3-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one (CID 129198799) is (E)-3-[1-[3-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[1-[3-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one is CCN(CC)CCCn1c(C)c(/C=C/C(=O)N2CCN(CCc3ccc(OC)cc3)CC2)c2cc(C)ccc21.

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

The InChIKey is NWKHPUWTRQNMIB-JQIJEIRASA-N. The full InChI is InChI=1S/C33H46N4O2/c1-6-34(7-2)18-8-19-37-27(4)30(31-25-26(3)9-15-32(31)37)14-16-33(38)36-23-21-35(22-24-36)20-17-28-10-12-29(39-5)13-11-28/h9-16,25H,6-8,17-24H2,1-5H3/b16-14+.

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

(E)-3-[1-[3-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 530.76 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[3-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129198799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).