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

C11H13N — CID 173177075

IUPAC3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole
SMILESC1=CCC2C(=C1)NC1CC=CC12
InChIInChI=1S/C11H13N/c1-2-6-10-8(4-1)9-5-3-7-11(9)12-10/h1-3,5-6,8-9,11-12H,4,7H2
InChIKeyMLPKFPCAAVPUMN-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.99
Rot. Bonds

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

3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole (PubChem CID 173177075) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole.

Molecular Properties

Compound Name3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole
PubChem CID173177075
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole
SMILESC1=CCC2C(=C1)NC1CC=CC12
InChIInChI=1S/C11H13N/c1-2-6-10-8(4-1)9-5-3-7-11(9)12-10/h1-3,5-6,8-9,11-12H,4,7H2
InChIKeyMLPKFPCAAVPUMN-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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,4,8,8a,8b-hexahydrocyclopenta[b]indole?
The IUPAC name of 3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole (CID 173177075) is 3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole.
What is the SMILES notation for 3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole?
The canonical SMILES for 3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole is C1=CCC2C(=C1)NC1CC=CC12.
What is the InChIKey of 3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole?
The InChIKey is MLPKFPCAAVPUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-6-10-8(4-1)9-5-3-7-11(9)12-10/h1-3,5-6,8-9,11-12H,4,7H2.
What are the key properties of 3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole?
3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole has a molecular weight of 159.23 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole is sourced from PubChem (CID 173177075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).