5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole

C9H15N — CID 123456355

IUPAC5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole
SMILESCC1=CC2CCNC2CC1
InChIInChI=1S/C9H15N/c1-7-2-3-9-8(6-7)4-5-10-9/h6,8-10H,2-5H2,1H3
InChIKeyIZLPGNQVSOLMGQ-UHFFFAOYSA-N
MW137.23 g/mol
LogP1.70
Rot. Bonds

About 5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole

5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole (PubChem CID 123456355) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole
PubChem CID123456355
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole
SMILESCC1=CC2CCNC2CC1
InChIInChI=1S/C9H15N/c1-7-2-3-9-8(6-7)4-5-10-9/h6,8-10H,2-5H2,1H3
InChIKeyIZLPGNQVSOLMGQ-UHFFFAOYSA-N
XLogP1.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methyl-2,3,3a,6,7,7a-hexahydro-1H-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 5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole (CID 123456355) is 5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole is CC1=CC2CCNC2CC1.
What is the InChIKey of 5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole?
The InChIKey is IZLPGNQVSOLMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-7-2-3-9-8(6-7)4-5-10-9/h6,8-10H,2-5H2,1H3.
What are the key properties of 5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole?
5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole has a molecular weight of 137.23 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,3a,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 123456355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).