(4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine

C11H14N2 — CID 123728506

IUPAC(4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine
SMILES[H]/N=C1\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/h1-3,6-7,9-13H,4-5H2/b12-8+/t7?,9?,10-,11?/m0/s1
InChIKeyBGQSSOXHZYSELD-UZVSCDOMSA-N
MW174.25 g/mol
LogP1.50
Rot. Bonds

About (4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine

(4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine (PubChem CID 123728506) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine.

Molecular Properties

Compound Name(4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine
PubChem CID123728506
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine
SMILES[H]/N=C1\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/h1-3,6-7,9-13H,4-5H2/b12-8+/t7?,9?,10-,11?/m0/s1
InChIKeyBGQSSOXHZYSELD-UZVSCDOMSA-N
XLogP1.50
TPSA35.88 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 ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3a,4,4a,8a,8b-Hexahydrocyclopenta[b]indole
CID 22490754
1,3a,4,4a,7,8,8a,8b-Octahydropyrrolo[2,3-b]indole
CID 53939457
(4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 54422277
4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 54422278
3,4a,4b,8a,9,9a-Hexahydrocarbazol-4-imine
CID 57108702
3,3a,4,4a,8a,8b-Hexahydrocyclopenta[b]indol-8-ylmethanamine
CID 67683528
2-pyrrolidin-2-yl-3a,7a-dihydro-3H-indole
CID 90710165
3,3a,5,6,8a,8b-Hexahydrocyclopenta[b]indol-5-amine
CID 91206170
3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine
CID 91395341
3,3a,4,4a,8a,8b-Hexahydrocyclopenta[b]indol-3-amine
CID 91428917
4,4a,5,5a,6,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 91602910
(4aS)-3a,4,4a,5,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine
CID 123386392

Frequently Asked Questions

What is the IUPAC name of (4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine?
The IUPAC name of (4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine (CID 123728506) is (4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine.
What is the SMILES notation for (4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine?
The canonical SMILES for (4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine is [H]/N=C1\CC=C[C@@H]2NC3CC=CC3C12.
What is the InChIKey of (4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine?
The InChIKey is BGQSSOXHZYSELD-UZVSCDOMSA-N. The full InChI is InChI=1S/C11H14N2/c12-8-4-2-6-10-11(8)7-3-1-5-9(7)13-10/h1-3,6-7,9-13H,4-5H2/b12-8+/t7?,9?,10-,11?/m0/s1.
What are the key properties of (4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine?
(4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine has a molecular weight of 174.25 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3a,4,4a,7,8a,8b-hexahydro-3H-cyclopenta[b]indol-8-imine is sourced from PubChem (CID 123728506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).