(2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one

C12H14ClNO2 — CID 129498472

IUPAC(2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one
SMILESC[C@H](Cl)C(=O)N1CCc2ccc(CO)cc21
InChIInChI=1S/C12H14ClNO2/c1-8(13)12(16)14-5-4-10-3-2-9(7-15)6-11(10)14/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyIFFDPJIJVOIOSV-QMMMGPOBSA-N
MW239.70 g/mol
LogP1.70
Rot. Bonds2

About (2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one

(2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 129498472) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID129498472
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one
SMILESC[C@H](Cl)C(=O)N1CCc2ccc(CO)cc21
InChIInChI=1S/C12H14ClNO2/c1-8(13)12(16)14-5-4-10-3-2-9(7-15)6-11(10)14/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyIFFDPJIJVOIOSV-QMMMGPOBSA-N
XLogP1.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.70
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-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 129496134
1-(6-chloro-2,3-dihydroindol-1-yl)-2-methylpropan-1-one
CID 135195397
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
2-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]acetic acid
CID 121204232
2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 103494351
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-6-carboxylic acid
CID 113382385
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)propan-1-one
CID 103796136
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119310117
2-amino-1-(6-bromo-2,3-dihydroindol-1-yl)-3-methylpentan-1-one
CID 119785536
(1-propan-2-yl-2,3-dihydroindol-5-yl)methanol
CID 115114830
1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259297

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of (2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one (CID 129498472) is (2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one is C[C@H](Cl)C(=O)N1CCc2ccc(CO)cc21.
What is the InChIKey of (2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is IFFDPJIJVOIOSV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8(13)12(16)14-5-4-10-3-2-9(7-15)6-11(10)14/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one?
(2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 239.70 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 129498472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).