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

C11H19N — CID 58691701

IUPAC7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole
SMILESCC(C)C1=CCCC2CCNC12
InChIInChI=1S/C11H19N/c1-8(2)10-5-3-4-9-6-7-12-11(9)10/h5,8-9,11-12H,3-4,6-7H2,1-2H3
InChIKeyQWWGTTULJYVIFS-UHFFFAOYSA-N
MW165.28 g/mol
LogP2.34
Rot. Bonds1

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

7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole (PubChem CID 58691701) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole
PubChem CID58691701
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole
SMILESCC(C)C1=CCCC2CCNC12
InChIInChI=1S/C11H19N/c1-8(2)10-5-3-4-9-6-7-12-11(9)10/h5,8-9,11-12H,3-4,6-7H2,1-2H3
InChIKeyQWWGTTULJYVIFS-UHFFFAOYSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexylpentan-2-amine
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Hexahydroisoindole
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2-(4-Fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine
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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole?
The IUPAC name of 7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole (CID 58691701) is 7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole.
What is the SMILES notation for 7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole?
The canonical SMILES for 7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole is CC(C)C1=CCCC2CCNC12.
What is the InChIKey of 7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole?
The InChIKey is QWWGTTULJYVIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-8(2)10-5-3-4-9-6-7-12-11(9)10/h5,8-9,11-12H,3-4,6-7H2,1-2H3.
What are the key properties of 7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole?
7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole has a molecular weight of 165.28 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2,3,3a,4,5,7a-hexahydro-1H-indole is sourced from PubChem (CID 58691701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).