1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone

C13H13ClF3NO — CID 82260529

IUPAC1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESCC1Cc2cc(CCCl)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c1-8-6-10-7-9(4-5-14)2-3-11(10)18(8)12(19)13(15,16)17/h2-3,7-8H,4-6H2,1H3
InChIKeyRJYKROKIGYWLPG-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.31
Rot. Bonds2

About 1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone

1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 82260529) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is 1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
PubChem CID82260529
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESCC1Cc2cc(CCCl)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c1-8-6-10-7-9(4-5-14)2-3-11(10)18(8)12(19)13(15,16)17/h2-3,7-8H,4-6H2,1H3
InChIKeyRJYKROKIGYWLPG-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82260520
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 82259582
2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one
CID 82258686
[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82259192
1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259189
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)butanoate
CID 82350336
5-[2-methyl-1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260173
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259581
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82259583
[2-methyl-1-(trifluoromethyl)-2,3-dihydroindol-5-yl]methanol
CID 151032385
1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one
CID 82260067
5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260180

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone (CID 82260529) is 1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone is CC1Cc2cc(CCCl)ccc2N1C(=O)C(F)(F)F.
What is the InChIKey of 1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is RJYKROKIGYWLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c1-8-6-10-7-9(4-5-14)2-3-11(10)18(8)12(19)13(15,16)17/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 291.70 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 82260529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).