3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine

C11H14N2 — CID 91428917

IUPAC3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine
SMILESNC1C=CC2C3C=CC=CC3NC12
InChIInChI=1S/C11H14N2/c12-9-6-5-8-7-3-1-2-4-10(7)13-11(8)9/h1-11,13H,12H2
InChIKeyQSPHZGAAPVMVMS-UHFFFAOYSA-N
MW174.25 g/mol
LogP0.58
Rot. Bonds

About 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine

3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine (PubChem CID 91428917) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine.

Molecular Properties

Compound Name3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine
PubChem CID91428917
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine
SMILESNC1C=CC2C3C=CC=CC3NC12
InChIInChI=1S/C11H14N2/c12-9-6-5-8-7-3-1-2-4-10(7)13-11(8)9/h1-11,13H,12H2
InChIKeyQSPHZGAAPVMVMS-UHFFFAOYSA-N
XLogP0.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,7a-tetrahydro-1H-indole
CID 15821030
2,3,3a,4,5,7a-Hexahydroindole
CID 18426479
4b,8a,9,9a-tetrahydro-4aH-carbazole
CID 20247922
3,3a,4,4a,8a,8b-Hexahydrocyclopenta[b]indole
CID 22490754
(2R)-1-(2,3,7,7a-tetrahydro-1H-indol-3-yl)propan-2-amine
CID 146035529
Hexahydro-cyclooctindole
CID 129730450
(3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium
CID 135038907
4-Amino-1,3,3a,4,7,7a-hexahydro-isoindole
CID 15283249
1,2,2a,3,5a,6,8a,9-Octahydrobenzo[cd]indole
CID 19069129
4,4a,4b,8a,9,9a-hexahydro-3H-carbazole
CID 19069148
2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-amine
CID 19365023
7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
CID 19374377

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine?
The IUPAC name of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine (CID 91428917) is 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine.
What is the SMILES notation for 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine?
The canonical SMILES for 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine is NC1C=CC2C3C=CC=CC3NC12.
What is the InChIKey of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine?
The InChIKey is QSPHZGAAPVMVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c12-9-6-5-8-7-3-1-2-4-10(7)13-11(8)9/h1-11,13H,12H2.
What are the key properties of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine?
3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine has a molecular weight of 174.25 g/mol, XLogP of 0.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-3-amine is sourced from PubChem (CID 91428917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).