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

C12H16N2 — CID 67683528

IUPAC3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine
SMILESNCC1=CC=CC2NC3CC=CC3C12
InChIInChI=1S/C12H16N2/c13-7-8-3-1-6-11-12(8)9-4-2-5-10(9)14-11/h1-4,6,9-12,14H,5,7,13H2
InChIKeyYMOMLJFUBXAYJA-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.97
Rot. Bonds1

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

3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine (PubChem CID 67683528) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine.

Molecular Properties

Compound Name3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine
PubChem CID67683528
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine
SMILESNCC1=CC=CC2NC3CC=CC3C12
InChIInChI=1S/C12H16N2/c13-7-8-3-1-6-11-12(8)9-4-2-5-10(9)14-11/h1-4,6,9-12,14H,5,7,13H2
InChIKeyYMOMLJFUBXAYJA-UHFFFAOYSA-N
XLogP0.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.97
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 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine?
The IUPAC name of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine (CID 67683528) is 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine.
What is the SMILES notation for 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine?
The canonical SMILES for 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine is NCC1=CC=CC2NC3CC=CC3C12.
What is the InChIKey of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine?
The InChIKey is YMOMLJFUBXAYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c13-7-8-3-1-6-11-12(8)9-4-2-5-10(9)14-11/h1-4,6,9-12,14H,5,7,13H2.
What are the key properties of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine?
3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine has a molecular weight of 188.27 g/mol, XLogP of 0.97, 1 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-8-ylmethanamine is sourced from PubChem (CID 67683528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).