6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole

C21H33F2N — CID 174251797

IUPAC6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole
SMILESC/C=C/C1C2CCNC2=CC(F)C1CC1CCCC(CCC)C1F
InChIInChI=1S/C21H33F2N/c1-3-6-14-8-5-9-15(21(14)23)12-18-16(7-4-2)17-10-11-24-20(17)13-19(18)22/h4,7,13-19,21,24H,3,5-6,8-12H2,1-2H3/b7-4+
InChIKeyDFKZHBAGGKCAGK-QPJJXVBHSA-N
MW337.50 g/mol
LogP5.58
Rot. Bonds5

About 6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole

6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole (PubChem CID 174251797) has the molecular formula C21H33F2N and a molecular weight of 337.50 g/mol. Its IUPAC name is 6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole.

Molecular Properties

Compound Name6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole
PubChem CID174251797
Molecular FormulaC21H33F2N
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole
SMILESC/C=C/C1C2CCNC2=CC(F)C1CC1CCCC(CCC)C1F
InChIInChI=1S/C21H33F2N/c1-3-6-14-8-5-9-15(21(14)23)12-18-16(7-4-2)17-10-11-24-20(17)13-19(18)22/h4,7,13-19,21,24H,3,5-6,8-12H2,1-2H3/b7-4+
InChIKeyDFKZHBAGGKCAGK-QPJJXVBHSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole?
The IUPAC name of 6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole (CID 174251797) is 6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole.
What is the SMILES notation for 6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole?
The canonical SMILES for 6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole is C/C=C/C1C2CCNC2=CC(F)C1CC1CCCC(CCC)C1F.
What is the InChIKey of 6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole?
The InChIKey is DFKZHBAGGKCAGK-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H33F2N/c1-3-6-14-8-5-9-15(21(14)23)12-18-16(7-4-2)17-10-11-24-20(17)13-19(18)22/h4,7,13-19,21,24H,3,5-6,8-12H2,1-2H3/b7-4+.
What are the key properties of 6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole?
6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole has a molecular weight of 337.50 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[(2-fluoro-3-propylcyclohexyl)methyl]-4-[(E)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-indole is sourced from PubChem (CID 174251797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).