(3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one

C13H14ClNO2 — CID 134965310

IUPAC(3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one
SMILESC=C[C@H](C)[C@]1(O)C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO2/c1-4-8(2)13(17)10-7-9(14)5-6-11(10)15(3)12(13)16/h4-8,17H,1H2,2-3H3/t8-,13+/m0/s1
InChIKeyOPFDGTSLJPQHHV-ISVAXAHUSA-N
MW251.71 g/mol
LogP2.33
Rot. Bonds2

About (3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one

(3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one (PubChem CID 134965310) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is (3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one.

Molecular Properties

Compound Name(3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one
PubChem CID134965310
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name(3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one
SMILESC=C[C@H](C)[C@]1(O)C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO2/c1-4-8(2)13(17)10-7-9(14)5-6-11(10)15(3)12(13)16/h4-8,17H,1H2,2-3H3/t8-,13+/m0/s1
InChIKeyOPFDGTSLJPQHHV-ISVAXAHUSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one
CID 102579900
5-chloro-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 102474299
(3R)-5-chloro-3-(2,2-difluoroethyl)-1,3-dimethylindol-2-one
CID 125494618
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 1259023
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281206
(3S)-5-chloro-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 888881
5,5'-dichloro-1'-methylspiro[3H-1,3-benzothiazole-2,3'-indole]-2'-one
CID 155813012
2-[[(3S)-5-chloro-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide
CID 122226615
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23902180
(3R)-5-chloro-3-hydroxy-1-methyl-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 7282002
5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one
CID 162413212
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one
CID 23958026

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one?
The IUPAC name of (3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one (CID 134965310) is (3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one.
What is the SMILES notation for (3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one?
The canonical SMILES for (3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one is C=C[C@H](C)[C@]1(O)C(=O)N(C)c2ccc(Cl)cc21.
What is the InChIKey of (3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one?
The InChIKey is OPFDGTSLJPQHHV-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-4-8(2)13(17)10-7-9(14)5-6-11(10)15(3)12(13)16/h4-8,17H,1H2,2-3H3/t8-,13+/m0/s1.
What are the key properties of (3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one?
(3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one has a molecular weight of 251.71 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one is sourced from PubChem (CID 134965310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).