1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione

C27H34N4O2 — CID 68761040

IUPAC1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione
SMILESCCCCC/C=C/c1cnc2[nH]c3ccc(C(=O)CCC(=O)N4CCN(C)CC4)cc3c2c1
InChIInChI=1S/C27H34N4O2/c1-3-4-5-6-7-8-20-17-23-22-18-21(9-10-24(22)29-27(23)28-19-20)25(32)11-12-26(33)31-15-13-30(2)14-16-31/h7-10,17-19H,3-6,11-16H2,1-2H3,(H,28,29)/b8-7+
InChIKeyIZVBJSUKXDCEME-BQYQJAHWSA-N
MW446.60 g/mol
LogP5.05
Rot. Bonds9

About 1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione

1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione (PubChem CID 68761040) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione
PubChem CID68761040
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione
SMILESCCCCC/C=C/c1cnc2[nH]c3ccc(C(=O)CCC(=O)N4CCN(C)CC4)cc3c2c1
InChIInChI=1S/C27H34N4O2/c1-3-4-5-6-7-8-20-17-23-22-18-21(9-10-24(22)29-27(23)28-19-20)25(32)11-12-26(33)31-15-13-30(2)14-16-31/h7-10,17-19H,3-6,11-16H2,1-2H3,(H,28,29)/b8-7+
InChIKeyIZVBJSUKXDCEME-BQYQJAHWSA-N
XLogP5.05
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione (CID 68761040) is 1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione is CCCCC/C=C/c1cnc2[nH]c3ccc(C(=O)CCC(=O)N4CCN(C)CC4)cc3c2c1.
What is the InChIKey of 1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is IZVBJSUKXDCEME-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-3-4-5-6-7-8-20-17-23-22-18-21(9-10-24(22)29-27(23)28-19-20)25(32)11-12-26(33)31-15-13-30(2)14-16-31/h7-10,17-19H,3-6,11-16H2,1-2H3,(H,28,29)/b8-7+.
What are the key properties of 1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 446.60 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 68761040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).