methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate

C15H16ClNO3 — CID 142664189

IUPACmethyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate
SMILESCOC(=O)C1(CC=CCl)Nc2c(C)ccc(C)c2C1=O
InChIInChI=1S/C15H16ClNO3/c1-9-5-6-10(2)12-11(9)13(18)15(17-12,7-4-8-16)14(19)20-3/h4-6,8,17H,7H2,1-3H3
InChIKeyLXKYAQILTVTXKK-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.97
Rot. Bonds3

About methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate

methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate (PubChem CID 142664189) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate
PubChem CID142664189
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Namemethyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate
SMILESCOC(=O)C1(CC=CCl)Nc2c(C)ccc(C)c2C1=O
InChIInChI=1S/C15H16ClNO3/c1-9-5-6-10(2)12-11(9)13(18)15(17-12,7-4-8-16)14(19)20-3/h4-6,8,17H,7H2,1-3H3
InChIKeyLXKYAQILTVTXKK-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate
CID 142664213
3-Oxo-1,3-dihydro-indole-2,2-dicarboxylic acid diethyl ester
CID 13625104
methyl (2S)-2-[(2S)-1-methoxy-1,3-dioxobutan-2-yl]-3-oxo-1H-indole-2-carboxylate
CID 176437134
methyl (2S)-2-[(2S)-1-methoxy-1,3-dioxobutan-2-yl]-5-methyl-3-oxo-1H-indole-2-carboxylate
CID 176437135
dimethyl 5,7-dimethyl-4-oxo-1H-quinoline-2,3-dicarboxylate
CID 18929939
ethyl 2,5-dimethyl-3-oxo-1H-indole-2-carboxylate
CID 117648151
Ethyl 2,3-dihydro-2-methyl-3-oxo-1H-indole-2-carboxylate
CID 118449701
ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate
CID 126544118
ethyl 3-oxo-2-prop-1-en-2-yl-1H-indole-2-carboxylate
CID 139544285
ethyl 2-(2-chloroprop-2-enyl)-3-oxo-1H-indole-2-carboxylate
CID 142664177
methyl 2-methyl-3-oxo-1H-indole-2-carboxylate
CID 142664180
methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate
CID 142664208

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate?
The IUPAC name of methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate (CID 142664189) is methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate?
The canonical SMILES for methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate is COC(=O)C1(CC=CCl)Nc2c(C)ccc(C)c2C1=O.
What is the InChIKey of methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate?
The InChIKey is LXKYAQILTVTXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9-5-6-10(2)12-11(9)13(18)15(17-12,7-4-8-16)14(19)20-3/h4-6,8,17H,7H2,1-3H3.
What are the key properties of methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate?
methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate is sourced from PubChem (CID 142664189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).