ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate

C26H23NO4 — CID 102434104

IUPACethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C(=O)c2ccccc2)c2ccccc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C26H23NO4/c1-3-31-25(30)26(20-16-10-11-17-21(20)27(2)24(26)29)22(18-12-6-4-7-13-18)23(28)19-14-8-5-9-15-19/h4-17,22H,3H2,1-2H3/t22?,26-/m0/s1
InChIKeyJTEDSURZEBCJSI-XGCAABAXSA-N
MW413.47 g/mol
LogP4.13
Rot. Bonds6

About ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate

ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate (PubChem CID 102434104) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate
PubChem CID102434104
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Nameethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C(=O)c2ccccc2)c2ccccc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C26H23NO4/c1-3-31-25(30)26(20-16-10-11-17-21(20)27(2)24(26)29)22(18-12-6-4-7-13-18)23(28)19-14-8-5-9-15-19/h4-17,22H,3H2,1-2H3/t22?,26-/m0/s1
InChIKeyJTEDSURZEBCJSI-XGCAABAXSA-N
XLogP4.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-1-methyl-3-[(1R)-2-oxo-1,2-diphenylethyl]indol-2-one
CID 12030607
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
CID 171828755
ethyl 1,3-dimethyl-2-methylideneindole-3-carboxylate
CID 22486115
ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate
CID 177395092
ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate
CID 134966925
ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
CID 102223024
diethyl (2R)-1',5-dimethyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403714
ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate
CID 134838431
ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate
CID 135068479
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
N'-(3-ethyl-1-methyl-2-oxoindol-3-yl)benzohydrazide
CID 11197628

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate?
The IUPAC name of ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate (CID 102434104) is ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate is CCOC(=O)[C@@]1(C(C(=O)c2ccccc2)c2ccccc2)C(=O)N(C)c2ccccc21.
What is the InChIKey of ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate?
The InChIKey is JTEDSURZEBCJSI-XGCAABAXSA-N. The full InChI is InChI=1S/C26H23NO4/c1-3-31-25(30)26(20-16-10-11-17-21(20)27(2)24(26)29)22(18-12-6-4-7-13-18)23(28)19-14-8-5-9-15-19/h4-17,22H,3H2,1-2H3/t22?,26-/m0/s1.
What are the key properties of ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate?
ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate is sourced from PubChem (CID 102434104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).