ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate

C26H23NO4 — CID 3931042

IUPACethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccccc3C)cc12
InChIInChI=1S/C26H23NO4/c1-4-30-26(29)24-18(3)27(19-11-6-5-7-12-19)23-15-14-20(16-22(23)24)31-25(28)21-13-9-8-10-17(21)2/h5-16H,4H2,1-3H3
InChIKeyJHTGDQCSWJZFSZ-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.64
Rot. Bonds5

About ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate

ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate (PubChem CID 3931042) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
PubChem CID3931042
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Nameethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccccc3C)cc12
InChIInChI=1S/C26H23NO4/c1-4-30-26(29)24-18(3)27(19-11-6-5-7-12-19)23-15-14-20(16-22(23)24)31-25(28)21-13-9-8-10-17(21)2/h5-16H,4H2,1-3H3
InChIKeyJHTGDQCSWJZFSZ-UHFFFAOYSA-N
XLogP5.64
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-1-phenyl-5-[2-(trifluoromethyl)benzoyl]oxyindole-3-carboxylate
CID 5160581
ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate
CID 5085968
ethyl 5-[2-[(2-chloro-6-fluorobenzoyl)amino]benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate
CID 23995006
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4190776
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate
CID 1224160
ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate
CID 23992877
ethyl 5-(2-ethoxy-2-oxoethoxy)-1-(4-ethoxyphenyl)-2-methylindole-3-carboxylate
CID 1038232
ethyl 5-[2-(dimethylamino)ethoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 23768342
ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681
ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate
CID 2076805
ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 56690107

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate (CID 3931042) is ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccccc3C)cc12.
What is the InChIKey of ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate?
The InChIKey is JHTGDQCSWJZFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-4-30-26(29)24-18(3)27(19-11-6-5-7-12-19)23-15-14-20(16-22(23)24)31-25(28)21-13-9-8-10-17(21)2/h5-16H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate?
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate is sourced from PubChem (CID 3931042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).