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'}

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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).