3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole

C17H20ClF2N — CID 172643222

IUPAC3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole
SMILESCn1cc(C(CCCCCCCl)=C(F)F)c2ccccc21
InChIInChI=1S/C17H20ClF2N/c1-21-12-15(13-8-5-6-10-16(13)21)14(17(19)20)9-4-2-3-7-11-18/h5-6,8,10,12H,2-4,7,9,11H2,1H3
InChIKeyCLYANDJWUDUQOQ-UHFFFAOYSA-N
MW311.80 g/mol
LogP5.98
Rot. Bonds7

About 3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole

3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole (PubChem CID 172643222) has the molecular formula C17H20ClF2N and a molecular weight of 311.80 g/mol. Its IUPAC name is 3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole.

Molecular Properties

Compound Name3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole
PubChem CID172643222
Molecular FormulaC17H20ClF2N
Molecular Weight311.80 g/mol
Exact Mass311.13
IUPAC Name3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole
SMILESCn1cc(C(CCCCCCCl)=C(F)F)c2ccccc21
InChIInChI=1S/C17H20ClF2N/c1-21-12-15(13-8-5-6-10-16(13)21)14(17(19)20)9-4-2-3-7-11-18/h5-6,8,10,12H,2-4,7,9,11H2,1H3
InChIKeyCLYANDJWUDUQOQ-UHFFFAOYSA-N
XLogP5.98
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.80
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole
CID 172643221
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate
CID 23020206
(3E)-N-hydroxy-1-methylindole-3-carboximidoyl chloride
CID 124674422
1-methylindole-3-carbothioic S-acid
CID 116918837
chloro 1-methylindole-3-carboxylate
CID 69132264
9-(6-chlorohexyl)carbazole
CID 63465812
N'-hexanoyl-1-methylindole-3-carbohydrazide
CID 46549476
1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21270044
3-methoxy-1-(1-methylindol-3-yl)propan-1-one
CID 174243239
hexyl 1-methylindole-3-carboxylate
CID 135057842
2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole?
The IUPAC name of 3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole (CID 172643222) is 3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole.
What is the SMILES notation for 3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole?
The canonical SMILES for 3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole is Cn1cc(C(CCCCCCCl)=C(F)F)c2ccccc21.
What is the InChIKey of 3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole?
The InChIKey is CLYANDJWUDUQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N/c1-21-12-15(13-8-5-6-10-16(13)21)14(17(19)20)9-4-2-3-7-11-18/h5-6,8,10,12H,2-4,7,9,11H2,1H3.
What are the key properties of 3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole?
3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole has a molecular weight of 311.80 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole is sourced from PubChem (CID 172643222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).