ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate

C26H25NO4 — CID 142713011

IUPACethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)c2cc(OC)ccc2N1Cc1ccccc1
InChIInChI=1S/C26H25NO4/c1-3-31-25(29)26(17-19-10-6-4-7-11-19)24(28)22-16-21(30-2)14-15-23(22)27(26)18-20-12-8-5-9-13-20/h4-16H,3,17-18H2,1-2H3
InChIKeyCSWWXSAOKYHUJF-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.44
Rot. Bonds7

About ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate

ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate (PubChem CID 142713011) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate
PubChem CID142713011
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Nameethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)c2cc(OC)ccc2N1Cc1ccccc1
InChIInChI=1S/C26H25NO4/c1-3-31-25(29)26(17-19-10-6-4-7-11-19)24(28)22-16-21(30-2)14-15-23(22)27(26)18-20-12-8-5-9-13-20/h4-16H,3,17-18H2,1-2H3
InChIKeyCSWWXSAOKYHUJF-UHFFFAOYSA-N
XLogP4.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101498334
2-(1-benzyl-2-ethyl-5-methoxy-2-methyl-3H-indol-3-yl)-2-oxoacetamide;2-oxoacetamide
CID 158365635
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
CID 162342797
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate
CID 102487576
5-(2,5-dimethoxyphenyl)-2-methyl-1-(4-phenylbutyl)pyrrole-3-carboxamide
CID 3825507
ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 21219406
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate
CID 11826697

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate?
The IUPAC name of ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate (CID 142713011) is ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate.
What is the SMILES notation for ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate?
The canonical SMILES for ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate is CCOC(=O)C1(Cc2ccccc2)C(=O)c2cc(OC)ccc2N1Cc1ccccc1.
What is the InChIKey of ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate?
The InChIKey is CSWWXSAOKYHUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-3-31-25(29)26(17-19-10-6-4-7-11-19)24(28)22-16-21(30-2)14-15-23(22)27(26)18-20-12-8-5-9-13-20/h4-16H,3,17-18H2,1-2H3.
What are the key properties of ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate?
ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate is sourced from PubChem (CID 142713011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).