ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate

C26H22ClNO4 — CID 23992877

IUPACethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2ccc(OCC(=O)c3ccccc3)cc12
InChIInChI=1S/C26H22ClNO4/c1-3-31-26(30)25-17(2)28(20-11-7-10-19(27)14-20)23-13-12-21(15-22(23)25)32-16-24(29)18-8-5-4-6-9-18/h4-15H,3,16H2,1-2H3
InChIKeyZXCNDSVREMALOX-UHFFFAOYSA-N
MW447.92 g/mol
LogP6.03
Rot. Bonds7

About ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate

ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate (PubChem CID 23992877) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate
PubChem CID23992877
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Nameethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2ccc(OCC(=O)c3ccccc3)cc12
InChIInChI=1S/C26H22ClNO4/c1-3-31-26(30)25-17(2)28(20-11-7-10-19(27)14-20)23-13-12-21(15-22(23)25)32-16-24(29)18-8-5-4-6-9-18/h4-15H,3,16H2,1-2H3
InChIKeyZXCNDSVREMALOX-UHFFFAOYSA-N
XLogP6.03
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-chlorophenyl)-5-[2-[(3,5-dimethylpyrazol-1-yl)amino]-2-oxoethoxy]-2-methylindole-3-carboxylate
CID 10624582
ethyl 5-(2-ethoxy-2-oxoethoxy)-1-(4-ethoxyphenyl)-2-methylindole-3-carboxylate
CID 1038232
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
CID 3931042
ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 56690107
ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate
CID 2076805
ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681
ethyl 2-methyl-1-phenyl-5-[2-(trifluoromethyl)benzoyl]oxyindole-3-carboxylate
CID 5160581
ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 5083162
ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180098
1-(2-methyl-1-phenyl-5-propoxyindol-3-yl)ethanone
CID 46891660
ethyl 5-[2-(dimethylamino)ethoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 23768342

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate (CID 23992877) is ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate is CCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2ccc(OCC(=O)c3ccccc3)cc12.
What is the InChIKey of ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate?
The InChIKey is ZXCNDSVREMALOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-3-31-26(30)25-17(2)28(20-11-7-10-19(27)14-20)23-13-12-21(15-22(23)25)32-16-24(29)18-8-5-4-6-9-18/h4-15H,3,16H2,1-2H3.
What are the key properties of ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate?
ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate has a molecular weight of 447.92 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate is sourced from PubChem (CID 23992877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).