3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C14H19N — CID 23008734

IUPAC3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESc1ccc(C2CNC3CCCCC32)cc1
InChIInChI=1S/C14H19N/c1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14/h1-3,6-7,12-15H,4-5,8-10H2
InChIKeyUWANJFHETVWHSC-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.93
Rot. Bonds1

About 3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 23008734) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID23008734
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESc1ccc(C2CNC3CCCCC32)cc1
InChIInChI=1S/C14H19N/c1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14/h1-3,6-7,12-15H,4-5,8-10H2
InChIKeyUWANJFHETVWHSC-UHFFFAOYSA-N
XLogP2.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of 3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 23008734) is 3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for 3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for 3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is c1ccc(C2CNC3CCCCC32)cc1.
What is the InChIKey of 3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is UWANJFHETVWHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14/h1-3,6-7,12-15H,4-5,8-10H2.
What are the key properties of 3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 201.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 23008734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).