(3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole

C17H26FN — CID 143396173

IUPAC(3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole
SMILESCCCC(CC)C1=CN(CC)C2C(C)=CC=C(F)[C@@H]12
InChIInChI=1S/C17H26FN/c1-5-8-13(6-2)14-11-19(7-3)17-12(4)9-10-15(18)16(14)17/h9-11,13,16-17H,5-8H2,1-4H3/t13?,16-,17?/m1/s1
InChIKeyJCHMHENJINPXTL-BLDCVEFLSA-N
MW263.40 g/mol
LogP4.83
Rot. Bonds5

About (3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole

(3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole (PubChem CID 143396173) has the molecular formula C17H26FN and a molecular weight of 263.40 g/mol. Its IUPAC name is (3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole.

Molecular Properties

Compound Name(3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole
PubChem CID143396173
Molecular FormulaC17H26FN
Molecular Weight263.40 g/mol
Exact Mass263.20
IUPAC Name(3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole
SMILESCCCC(CC)C1=CN(CC)C2C(C)=CC=C(F)[C@@H]12
InChIInChI=1S/C17H26FN/c1-5-8-13(6-2)14-11-19(7-3)17-12(4)9-10-15(18)16(14)17/h9-11,13,16-17H,5-8H2,1-4H3/t13?,16-,17?/m1/s1
InChIKeyJCHMHENJINPXTL-BLDCVEFLSA-N
XLogP4.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-Methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
CID 134345660
3-Fluoro-1,5-dimethyl-2-[3-[[2-(2-methylbutyl)cyclopropyl]methyl]pent-1-en-2-yl]-4-methylidenepyridine
CID 134377565
2-(3-Fluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,2-dimethylpyrrolidine
CID 134386445
3-Ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene
CID 142163112
2-[(4Z)-6-fluoro-2-methyl-3-methylidenehepta-4,6-dienyl]-1-propan-2-ylpyrrolidine
CID 145351260
(3Z)-N-[(Z)-2-(1-fluoroethenyl)but-2-enyl]-N,4,5-trimethyl-3-prop-1-en-2-yldeca-1,3-dien-2-amine
CID 166907484
N-[1-(2-fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-N-propylpropan-1-amine
CID 168231891
(Z)-N-(cyclohexylmethyl)-N-[2-[(5S)-4,5-dimethylcyclopenta-1,3-dien-1-yl]ethyl]-2-fluorobut-1-en-1-amine
CID 173844592
(2R)-1,6-diethyl-2-[(E,2S)-5-fluoro-3-methylhept-4-en-2-yl]-4-methylidene-2,3-dihydropyridine
CID 173863381
2-ethyl-5-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-yl]-2-azabicyclo[2.2.1]hept-5-ene
CID 177350873
2,2-Dipropyl-4,6-dimethyl-2,6,7,7a-tetrahydro-1h-isoindolium bromide
CID 129795543
1-Methyl-7-propan-2-yl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine
CID 58691712

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole?
The IUPAC name of (3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole (CID 143396173) is (3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole.
What is the SMILES notation for (3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole?
The canonical SMILES for (3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole is CCCC(CC)C1=CN(CC)C2C(C)=CC=C(F)[C@@H]12.
What is the InChIKey of (3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole?
The InChIKey is JCHMHENJINPXTL-BLDCVEFLSA-N. The full InChI is InChI=1S/C17H26FN/c1-5-8-13(6-2)14-11-19(7-3)17-12(4)9-10-15(18)16(14)17/h9-11,13,16-17H,5-8H2,1-4H3/t13?,16-,17?/m1/s1.
What are the key properties of (3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole?
(3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole has a molecular weight of 263.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole is sourced from PubChem (CID 143396173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).