2,3,3a,4,5,7a-hexahydro-1H-indole

C8H13N — CID 18426479

IUPAC2,3,3a,4,5,7a-hexahydro-1H-indole
SMILESC1=CC2NCCC2CC1
InChIInChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h2,4,7-9H,1,3,5-6H2
InChIKeyMFOUWLGLIHXCOZ-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.31
Rot. Bonds

About 2,3,3a,4,5,7a-hexahydro-1H-indole

2,3,3a,4,5,7a-hexahydro-1H-indole (PubChem CID 18426479) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 2,3,3a,4,5,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name2,3,3a,4,5,7a-hexahydro-1H-indole
PubChem CID18426479
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name2,3,3a,4,5,7a-hexahydro-1H-indole
SMILESC1=CC2NCCC2CC1
InChIInChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h2,4,7-9H,1,3,5-6H2
InChIKeyMFOUWLGLIHXCOZ-UHFFFAOYSA-N
XLogP1.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.31
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 2,3,3a,4,5,7a-hexahydro-1H-indole?
The IUPAC name of 2,3,3a,4,5,7a-hexahydro-1H-indole (CID 18426479) is 2,3,3a,4,5,7a-hexahydro-1H-indole.
What is the SMILES notation for 2,3,3a,4,5,7a-hexahydro-1H-indole?
The canonical SMILES for 2,3,3a,4,5,7a-hexahydro-1H-indole is C1=CC2NCCC2CC1.
What is the InChIKey of 2,3,3a,4,5,7a-hexahydro-1H-indole?
The InChIKey is MFOUWLGLIHXCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h2,4,7-9H,1,3,5-6H2.
What are the key properties of 2,3,3a,4,5,7a-hexahydro-1H-indole?
2,3,3a,4,5,7a-hexahydro-1H-indole has a molecular weight of 123.20 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,7a-hexahydro-1H-indole is sourced from PubChem (CID 18426479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).