(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one

C33H37N5O5 — CID 25028815

About (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one

(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one (PubChem CID 25028815) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one
• PubChem CID: 25028815
• Molecular Formula: C33H37N5O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.28
• IUPAC Name: (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(-n2c3ccccc3c3ccncc32)c(OC)c1OC
• InChI: InChI=1S/C33H37N5O5/c1-41-28-20-23(10-11-29(39)37-18-16-35(17-19-37)22-30(40)36-14-6-7-15-36)31(33(43-3)32(28)42-2)38-26-9-5-4-8-24(26)25-12-13-34-21-27(25)38/h4-5,8-13,20-21H,6-7,14-19,22H2,1-3H3/b11-10+
• InChIKey: QTRKRZODKDDVPB-ZHACJKMWSA-N
• XLogP: 3.98
• TPSA: 89.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one (CID 25028815) is (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(-n2c3ccccc3c3ccncc32)c(OC)c1OC.

What is the InChIKey of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one?

The InChIKey is QTRKRZODKDDVPB-ZHACJKMWSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-41-28-20-23(10-11-29(39)37-18-16-35(17-19-37)22-30(40)36-14-6-7-15-36)31(33(43-3)32(28)42-2)38-26-9-5-4-8-24(26)25-12-13-34-21-27(25)38/h4-5,8-13,20-21H,6-7,14-19,22H2,1-3H3/b11-10+.

What are the key properties of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one?

(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one has a molecular weight of 583.69 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 25028815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).