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

C11H14N2 — CID 66933228

IUPAC(4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine
SMILESNC1=CC=C[C@@H]2NC3CC=CC3C12
InChIInChI=1S/C11H14N2/c12-8-4-2-6-10-11(8)7-3-1-5-9(7)13-10/h1-4,6-7,9-11,13H,5,12H2/t7?,9?,10-,11?/m0/s1
InChIKeyRFMLRQAIHSRMMD-YYZZLRJQSA-N
MW174.25 g/mol
LogP0.93
Rot. Bonds

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

(4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine (PubChem CID 66933228) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine.

Molecular Properties

Compound Name(4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine
PubChem CID66933228
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine
SMILESNC1=CC=C[C@@H]2NC3CC=CC3C12
InChIInChI=1S/C11H14N2/c12-8-4-2-6-10-11(8)7-3-1-5-9(7)13-10/h1-4,6-7,9-11,13H,5,12H2/t7?,9?,10-,11?/m0/s1
InChIKeyRFMLRQAIHSRMMD-YYZZLRJQSA-N
XLogP0.93
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 ≤ 50.93
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 (4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine?
The IUPAC name of (4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine (CID 66933228) is (4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine.
What is the SMILES notation for (4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine?
The canonical SMILES for (4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine is NC1=CC=C[C@@H]2NC3CC=CC3C12.
What is the InChIKey of (4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine?
The InChIKey is RFMLRQAIHSRMMD-YYZZLRJQSA-N. The full InChI is InChI=1S/C11H14N2/c12-8-4-2-6-10-11(8)7-3-1-5-9(7)13-10/h1-4,6-7,9-11,13H,5,12H2/t7?,9?,10-,11?/m0/s1.
What are the key properties of (4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine?
(4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine has a molecular weight of 174.25 g/mol, XLogP of 0.93, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-amine is sourced from PubChem (CID 66933228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).