2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole

C13H17N — CID 166963841

IUPAC2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole
SMILESC=C/C=C\C1=C(C)C2CCCCC2=N1
InChIInChI=1S/C13H17N/c1-3-4-8-12-10(2)11-7-5-6-9-13(11)14-12/h3-4,8,11H,1,5-7,9H2,2H3/b8-4-
InChIKeyGJMCVIMLBBRTSS-YWEYNIOJSA-N
MW187.29 g/mol
LogP3.65
Rot. Bonds2

About 2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole

2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole (PubChem CID 166963841) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole
PubChem CID166963841
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole
SMILESC=C/C=C\C1=C(C)C2CCCCC2=N1
InChIInChI=1S/C13H17N/c1-3-4-8-12-10(2)11-7-5-6-9-13(11)14-12/h3-4,8,11H,1,5-7,9H2,2H3/b8-4-
InChIKeyGJMCVIMLBBRTSS-YWEYNIOJSA-N
XLogP3.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-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 2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole (CID 166963841) is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole is C=C/C=C\C1=C(C)C2CCCCC2=N1.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole?
The InChIKey is GJMCVIMLBBRTSS-YWEYNIOJSA-N. The full InChI is InChI=1S/C13H17N/c1-3-4-8-12-10(2)11-7-5-6-9-13(11)14-12/h3-4,8,11H,1,5-7,9H2,2H3/b8-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole?
2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole has a molecular weight of 187.29 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-4,5,6,7-tetrahydro-3aH-indole is sourced from PubChem (CID 166963841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).