(3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one

C12H12ClNO2 — CID 102579900

IUPAC(3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one
SMILESC=CC[C@]1(O)C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO2/c1-3-6-12(16)9-7-8(13)4-5-10(9)14(2)11(12)15/h3-5,7,16H,1,6H2,2H3/t12-/m1/s1
InChIKeyZLIHREYWYOLGJN-GFCCVEGCSA-N
MW237.69 g/mol
LogP2.08
Rot. Bonds2

About (3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one

(3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one (PubChem CID 102579900) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one
PubChem CID102579900
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one
SMILESC=CC[C@]1(O)C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO2/c1-3-6-12(16)9-7-8(13)4-5-10(9)14(2)11(12)15/h3-5,7,16H,1,6H2,2H3/t12-/m1/s1
InChIKeyZLIHREYWYOLGJN-GFCCVEGCSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.08
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

(3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one
CID 125477155
(3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 134965310
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 1259023
(3S)-5-chloro-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 888881
5-chloro-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 102474299
5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 3811761
2-[[(3S)-5-chloro-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide
CID 122226615
(3R)-5-chloro-3-hydroxy-1-methyl-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 7282002
(3S)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 7281997
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 3695820
(3R)-5-chloro-3-(2,2-difluoroethyl)-1,3-dimethylindol-2-one
CID 125494618
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one
CID 17077612

Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one?
The IUPAC name of (3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one (CID 102579900) is (3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one.
What is the SMILES notation for (3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one?
The canonical SMILES for (3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one is C=CC[C@]1(O)C(=O)N(C)c2ccc(Cl)cc21.
What is the InChIKey of (3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one?
The InChIKey is ZLIHREYWYOLGJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-3-6-12(16)9-7-8(13)4-5-10(9)14(2)11(12)15/h3-5,7,16H,1,6H2,2H3/t12-/m1/s1.
What are the key properties of (3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one?
(3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one has a molecular weight of 237.69 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one is sourced from PubChem (CID 102579900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).