methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate

C18H14ClNO3 — CID 86705047

IUPACmethyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)n1ccc2c(C=O)cccc21
InChIInChI=1S/C18H14ClNO3/c1-23-18(22)17(12-5-7-14(19)8-6-12)20-10-9-15-13(11-21)3-2-4-16(15)20/h2-11,17H,1H3
InChIKeyZSRSPMCCPMNUBD-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.87
Rot. Bonds4

About methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate

methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate (PubChem CID 86705047) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate
PubChem CID86705047
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Namemethyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)n1ccc2c(C=O)cccc21
InChIInChI=1S/C18H14ClNO3/c1-23-18(22)17(12-5-7-14(19)8-6-12)20-10-9-15-13(11-21)3-2-4-16(15)20/h2-11,17H,1H3
InChIKeyZSRSPMCCPMNUBD-UHFFFAOYSA-N
XLogP3.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-fluoroindol-1-yl)propanoate
CID 59466070
methyl 2-(4-chlorophenyl)-3-oxopropanoate
CID 54175582
1-[1-(2-chloro-4-fluorophenyl)-2-methoxy-2-oxoethyl]indole-4-carboxylic acid
CID 154506172
4-formylindole-1-carboxylic acid
CID 141214524
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
methyl 2-(4-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetate
CID 46431394
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
1-benzoylindole-4-carbaldehyde
CID 18973532
methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 46431500
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
[[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite
CID 174693985

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate (CID 86705047) is methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate is COC(=O)C(c1ccc(Cl)cc1)n1ccc2c(C=O)cccc21.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate?
The InChIKey is ZSRSPMCCPMNUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-23-18(22)17(12-5-7-14(19)8-6-12)20-10-9-15-13(11-21)3-2-4-16(15)20/h2-11,17H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate?
methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate has a molecular weight of 327.77 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate is sourced from PubChem (CID 86705047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).