(2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one

C14H14ClNO2 — CID 122377583

IUPAC(2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one
SMILESC=CC[C@@]1(C)C(=O)c2ccc(Cl)cc2N1C(C)=O
InChIInChI=1S/C14H14ClNO2/c1-4-7-14(3)13(18)11-6-5-10(15)8-12(11)16(14)9(2)17/h4-6,8H,1,7H2,2-3H3/t14-/m0/s1
InChIKeyJDMLLDPDXGWKEK-AWEZNQCLSA-N
MW263.72 g/mol
LogP3.22
Rot. Bonds2

About (2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one

(2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one (PubChem CID 122377583) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is (2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one.

Molecular Properties

Compound Name(2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one
PubChem CID122377583
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name(2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one
SMILESC=CC[C@@]1(C)C(=O)c2ccc(Cl)cc2N1C(C)=O
InChIInChI=1S/C14H14ClNO2/c1-4-7-14(3)13(18)11-6-5-10(15)8-12(11)16(14)9(2)17/h4-6,8H,1,7H2,2-3H3/t14-/m0/s1
InChIKeyJDMLLDPDXGWKEK-AWEZNQCLSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1'-acetyl-5'-chlorospiro[cyclopropane-1,2'-indole]-3'-one
CID 12701924
(2R)-1-acetyl-2-benzyl-2-prop-2-enylindol-3-one
CID 122377580
(3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one
CID 102579900
2-chloro-1-(7-chloro-2,2,4-trimethylquinolin-1-yl)propan-1-one
CID 133219792
(2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione
CID 170009555
1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one
CID 170650876
1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone
CID 102466798
6-chloro-1-hept-6-enylindole-2,3-dione
CID 107007431
4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid
CID 175214791
(6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite
CID 20695907
1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 114845158
6-chloro-1-(5-oxohexyl)indole-2,3-dione
CID 62023661

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one?
The IUPAC name of (2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one (CID 122377583) is (2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one.
What is the SMILES notation for (2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one?
The canonical SMILES for (2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one is C=CC[C@@]1(C)C(=O)c2ccc(Cl)cc2N1C(C)=O.
What is the InChIKey of (2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one?
The InChIKey is JDMLLDPDXGWKEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-4-7-14(3)13(18)11-6-5-10(15)8-12(11)16(14)9(2)17/h4-6,8H,1,7H2,2-3H3/t14-/m0/s1.
What are the key properties of (2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one?
(2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one has a molecular weight of 263.72 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one is sourced from PubChem (CID 122377583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).