3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole

C17H21N — CID 90364350

IUPAC3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole
SMILESC=C(C)/C=C/c1cn(CC(C)C)c2ccccc12
InChIInChI=1S/C17H21N/c1-13(2)9-10-15-12-18(11-14(3)4)17-8-6-5-7-16(15)17/h5-10,12,14H,1,11H2,2-4H3/b10-9+
InChIKeyNHEYENNRTQIZJU-MDZDMXLPSA-N
MW239.36 g/mol
LogP4.89
Rot. Bonds4

About 3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole

3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole (PubChem CID 90364350) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole.

Molecular Properties

Compound Name3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole
PubChem CID90364350
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole
SMILESC=C(C)/C=C/c1cn(CC(C)C)c2ccccc12
InChIInChI=1S/C17H21N/c1-13(2)9-10-15-12-18(11-14(3)4)17-8-6-5-7-16(15)17/h5-10,12,14H,1,11H2,2-4H3/b10-9+
InChIKeyNHEYENNRTQIZJU-MDZDMXLPSA-N
XLogP4.89
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole 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 3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole?
The IUPAC name of 3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole (CID 90364350) is 3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole.
What is the SMILES notation for 3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole?
The canonical SMILES for 3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole is C=C(C)/C=C/c1cn(CC(C)C)c2ccccc12.
What is the InChIKey of 3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole?
The InChIKey is NHEYENNRTQIZJU-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H21N/c1-13(2)9-10-15-12-18(11-14(3)4)17-8-6-5-7-16(15)17/h5-10,12,14H,1,11H2,2-4H3/b10-9+.
What are the key properties of 3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole?
3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole has a molecular weight of 239.36 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-3-methylbuta-1,3-dienyl]-1-(2-methylpropyl)indole is sourced from PubChem (CID 90364350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).