5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole

C9H14FN — CID 42608985

IUPAC5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCC1=CNC2CCC(F)CC12
InChIInChI=1S/C9H14FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h5,7-9,11H,2-4H2,1H3
InChIKeyUJDQRRACNSZXCM-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.00
Rot. Bonds

About 5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole

5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 42608985) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID42608985
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCC1=CNC2CCC(F)CC12
InChIInChI=1S/C9H14FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h5,7-9,11H,2-4H2,1H3
InChIKeyUJDQRRACNSZXCM-UHFFFAOYSA-N
XLogP2.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 42608985) is 5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole is CC1=CNC2CCC(F)CC12.
What is the InChIKey of 5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is UJDQRRACNSZXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h5,7-9,11H,2-4H2,1H3.
What are the key properties of 5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 155.22 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 42608985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).