1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one

C16H22ClNO — CID 82260508

IUPAC1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCc2cc(CCCl)ccc21
InChIInChI=1S/C16H22ClNO/c1-3-13(4-2)16(19)18-10-8-14-11-12(7-9-17)5-6-15(14)18/h5-6,11,13H,3-4,7-10H2,1-2H3
InChIKeyKUERXCSEEMWMML-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.79
Rot. Bonds5

About 1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one

1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one (PubChem CID 82260508) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
PubChem CID82260508
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCc2cc(CCCl)ccc21
InChIInChI=1S/C16H22ClNO/c1-3-13(4-2)16(19)18-10-8-14-11-12(7-9-17)5-6-15(14)18/h5-6,11,13H,3-4,7-10H2,1-2H3
InChIKeyKUERXCSEEMWMML-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.79
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

[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82260509
(2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 129496134
2-ethyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 112762126
1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258729
1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259297
1-[5-(2-aminobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259757
[6-(2-chloroethyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82260536
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one
CID 82258967
2-ethyl-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)butan-1-one
CID 19258917
1-(2-ethylbutanoyl)-6-methyl-2,3-dihydroquinolin-4-one
CID 110634824
1-[5-(2-chloroacetyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 28803845
2-ethyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]methyl]butanamide
CID 53093637

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one (CID 82260508) is 1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCc2cc(CCCl)ccc21.
What is the InChIKey of 1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
The InChIKey is KUERXCSEEMWMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-3-13(4-2)16(19)18-10-8-14-11-12(7-9-17)5-6-15(14)18/h5-6,11,13H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one has a molecular weight of 279.81 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 82260508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).