(2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one

C13H16ClNO2 — CID 129496134

IUPAC(2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CCc2cc(CO)ccc21
InChIInChI=1S/C13H16ClNO2/c1-2-11(14)13(17)15-6-5-10-7-9(8-16)3-4-12(10)15/h3-4,7,11,16H,2,5-6,8H2,1H3/t11-/m0/s1
InChIKeyCYBUCEORFUCTQL-NSHDSACASA-N
MW253.73 g/mol
LogP2.09
Rot. Bonds3

About (2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one

(2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one (PubChem CID 129496134) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one
PubChem CID129496134
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CCc2cc(CO)ccc21
InChIInChI=1S/C13H16ClNO2/c1-2-11(14)13(17)15-6-5-10-7-9(8-16)3-4-12(10)15/h3-4,7,11,16H,2,5-6,8H2,1H3/t11-/m0/s1
InChIKeyCYBUCEORFUCTQL-NSHDSACASA-N
XLogP2.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 121204241
(2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 129498472
1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82260508
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
1-[6-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 21254818
(1-propan-2-yl-2,3-dihydroindol-5-yl)methanol
CID 115114830
2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82259088
1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258729
1-[(2R)-butan-2-yl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea
CID 95074914
2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82259087
2-ethyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 112762126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one?
The IUPAC name of (2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one (CID 129496134) is (2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one is CC[C@H](Cl)C(=O)N1CCc2cc(CO)ccc21.
What is the InChIKey of (2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one?
The InChIKey is CYBUCEORFUCTQL-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-11(14)13(17)15-6-5-10-7-9(8-16)3-4-12(10)15/h3-4,7,11,16H,2,5-6,8H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one?
(2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one has a molecular weight of 253.73 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one is sourced from PubChem (CID 129496134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).