ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate

C21H23NO3 — CID 122370886

IUPACethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
SMILESCCOC(=O)CCC1(C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H23NO3/c1-3-25-19(23)13-14-21(2)17-11-7-8-12-18(17)22(20(21)24)15-16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3
InChIKeyVJWJJZDEHOBHSU-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.83
Rot. Bonds6

About ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate

ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate (PubChem CID 122370886) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
PubChem CID122370886
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
SMILESCCOC(=O)CCC1(C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H23NO3/c1-3-25-19(23)13-14-21(2)17-11-7-8-12-18(17)22(20(21)24)15-16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3
InChIKeyVJWJJZDEHOBHSU-UHFFFAOYSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate
CID 175442187
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate
CID 175442129
2-(1-benzyl-4-methoxy-3-methyl-2-oxoindol-3-yl)acetic acid
CID 175312070
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
CID 102443810
ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate
CID 44556796
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate?
The IUPAC name of ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate (CID 122370886) is ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate is CCOC(=O)CCC1(C)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate?
The InChIKey is VJWJJZDEHOBHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-25-19(23)13-14-21(2)17-11-7-8-12-18(17)22(20(21)24)15-16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3.
What are the key properties of ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate?
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate has a molecular weight of 337.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate is sourced from PubChem (CID 122370886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).