(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate

C17H19F2NO2 — CID 23020206

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate
SMILESCC(CCCCOC(=O)c1cn(C)c2ccccc12)=C(F)F
InChIInChI=1S/C17H19F2NO2/c1-12(16(18)19)7-5-6-10-22-17(21)14-11-20(2)15-9-4-3-8-13(14)15/h3-4,8-9,11H,5-7,10H2,1-2H3
InChIKeyGCQGXTYNHYVSFK-UHFFFAOYSA-N
MW307.34 g/mol
LogP4.68
Rot. Bonds6

About (6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate

(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate (PubChem CID 23020206) has the molecular formula C17H19F2NO2 and a molecular weight of 307.34 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate
PubChem CID23020206
Molecular FormulaC17H19F2NO2
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate
SMILESCC(CCCCOC(=O)c1cn(C)c2ccccc12)=C(F)F
InChIInChI=1S/C17H19F2NO2/c1-12(16(18)19)7-5-6-10-22-17(21)14-11-20(2)15-9-4-3-8-13(14)15/h3-4,8-9,11H,5-7,10H2,1-2H3
InChIKeyGCQGXTYNHYVSFK-UHFFFAOYSA-N
XLogP4.68
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 1-methylindole-3-carboxylate
CID 135057842
(6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate
CID 69180259
2-(1-methylpyrrolidin-2-yl)ethyl 1-methylindole-3-carboxylate
CID 118218591
chloro 1-methylindole-3-carboxylate
CID 69132264
(6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate
CID 69180848
3-methoxy-1-(1-methylindol-3-yl)propan-1-one
CID 174243239
(3-methylquinoxalin-2-yl)methyl 1-methylindole-3-carboxylate
CID 39965742
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole
CID 172643222
butyl 1,6-dimethylindole-3-carboxylate
CID 135059388
(4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate
CID 140552406
[(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 40518343

Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate (CID 23020206) is (6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate is CC(CCCCOC(=O)c1cn(C)c2ccccc12)=C(F)F.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate?
The InChIKey is GCQGXTYNHYVSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO2/c1-12(16(18)19)7-5-6-10-22-17(21)14-11-20(2)15-9-4-3-8-13(14)15/h3-4,8-9,11H,5-7,10H2,1-2H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate has a molecular weight of 307.34 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate is sourced from PubChem (CID 23020206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).