2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole

C13H18FN — CID 170053364

IUPAC2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole
SMILESCCCC1=C(F)NC2C(C)=CC=C(C)C12
InChIInChI=1S/C13H18FN/c1-4-5-10-11-8(2)6-7-9(3)12(11)15-13(10)14/h6-7,11-12,15H,4-5H2,1-3H3
InChIKeyWRJNPAHHXBLNGB-UHFFFAOYSA-N
MW207.29 g/mol
LogP3.46
Rot. Bonds2

About 2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole

2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole (PubChem CID 170053364) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole.

Molecular Properties

Compound Name2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole
PubChem CID170053364
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole
SMILESCCCC1=C(F)NC2C(C)=CC=C(C)C12
InChIInChI=1S/C13H18FN/c1-4-5-10-11-8(2)6-7-9(3)12(11)15-13(10)14/h6-7,11-12,15H,4-5H2,1-3H3
InChIKeyWRJNPAHHXBLNGB-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole?
The IUPAC name of 2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole (CID 170053364) is 2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole.
What is the SMILES notation for 2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole?
The canonical SMILES for 2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole is CCCC1=C(F)NC2C(C)=CC=C(C)C12.
What is the InChIKey of 2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole?
The InChIKey is WRJNPAHHXBLNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c1-4-5-10-11-8(2)6-7-9(3)12(11)15-13(10)14/h6-7,11-12,15H,4-5H2,1-3H3.
What are the key properties of 2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole?
2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole has a molecular weight of 207.29 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,7-dimethyl-3-propyl-3a,7a-dihydro-1H-indole is sourced from PubChem (CID 170053364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).