3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole

C11H13N — CID 22490754

IUPAC3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole
SMILESC1=CC2NC3CC=CC3C2C=C1
InChIInChI=1S/C11H13N/c1-2-6-10-8(4-1)9-5-3-7-11(9)12-10/h1-6,8-12H,7H2
InChIKeyJHYXDWBVXIPTMC-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.65
Rot. Bonds

About 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole

3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole (PubChem CID 22490754) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole.

Molecular Properties

Compound Name3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole
PubChem CID22490754
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole
SMILESC1=CC2NC3CC=CC3C2C=C1
InChIInChI=1S/C11H13N/c1-2-6-10-8(4-1)9-5-3-7-11(9)12-10/h1-6,8-12H,7H2
InChIKeyJHYXDWBVXIPTMC-UHFFFAOYSA-N
XLogP1.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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]indole?
The IUPAC name of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole (CID 22490754) is 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole.
What is the SMILES notation for 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole?
The canonical SMILES for 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole is C1=CC2NC3CC=CC3C2C=C1.
What is the InChIKey of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole?
The InChIKey is JHYXDWBVXIPTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-6-10-8(4-1)9-5-3-7-11(9)12-10/h1-6,8-12H,7H2.
What are the key properties of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole?
3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole has a molecular weight of 159.23 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole is sourced from PubChem (CID 22490754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).