1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole

C13H17N — CID 22490752

IUPAC1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole
SMILESC1=CCC2NC3C=CCCC3C2C=C1
InChIInChI=1S/C13H17N/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1/h1-3,5-6,9-14H,4,7-8H2
InChIKeyKGERWFAFFHFMIC-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.43
Rot. Bonds

About 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole

1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole (PubChem CID 22490752) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole.

Molecular Properties

Compound Name1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole
PubChem CID22490752
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole
SMILESC1=CCC2NC3C=CCCC3C2C=C1
InChIInChI=1S/C13H17N/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1/h1-3,5-6,9-14H,4,7-8H2
InChIKeyKGERWFAFFHFMIC-UHFFFAOYSA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]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 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole?
The IUPAC name of 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole (CID 22490752) is 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole.
What is the SMILES notation for 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole?
The canonical SMILES for 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole is C1=CCC2NC3C=CCCC3C2C=C1.
What is the InChIKey of 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole?
The InChIKey is KGERWFAFFHFMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1/h1-3,5-6,9-14H,4,7-8H2.
What are the key properties of 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole?
1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole has a molecular weight of 187.29 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indole is sourced from PubChem (CID 22490752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).