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

C13H18N2 — CID 90896484

IUPAC1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine
SMILESNC1C=CC=CC2C3CCC=CC3NC12
InChIInChI=1S/C13H18N2/c14-11-7-3-1-6-10-9-5-2-4-8-12(9)15-13(10)11/h1,3-4,6-13,15H,2,5,14H2
InChIKeyQQNLSFYRVTYTSP-UHFFFAOYSA-N
MW202.30 g/mol
LogP1.36
Rot. Bonds

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

1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine (PubChem CID 90896484) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine.

Molecular Properties

Compound Name1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine
PubChem CID90896484
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine
SMILESNC1C=CC=CC2C3CCC=CC3NC12
InChIInChI=1S/C13H18N2/c14-11-7-3-1-6-10-9-5-2-4-8-12(9)15-13(10)11/h1,3-4,6-13,15H,2,5,14H2
InChIKeyQQNLSFYRVTYTSP-UHFFFAOYSA-N
XLogP1.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine?
The IUPAC name of 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine (CID 90896484) is 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine.
What is the SMILES notation for 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine?
The canonical SMILES for 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine is NC1C=CC=CC2C3CCC=CC3NC12.
What is the InChIKey of 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine?
The InChIKey is QQNLSFYRVTYTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c14-11-7-3-1-6-10-9-5-2-4-8-12(9)15-13(10)11/h1,3-4,6-13,15H,2,5,14H2.
What are the key properties of 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine?
1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine has a molecular weight of 202.30 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4a,5,5a,6,10a,10b-octahydrocyclohepta[b]indol-6-amine is sourced from PubChem (CID 90896484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).