ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate

C21H26N2O3 — CID 134841826

IUPACethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@](C)(CC1(C#N)CCCCC1)C(=O)N2C
InChIInChI=1S/C21H26N2O3/c1-4-26-18(24)15-8-9-17-16(12-15)20(2,19(25)23(17)3)13-21(14-22)10-6-5-7-11-21/h8-9,12H,4-7,10-11,13H2,1-3H3/t20-/m0/s1
InChIKeyWDZZOMBFZPWGQK-FQEVSTJZSA-N
MW354.45 g/mol
LogP3.96
Rot. Bonds4

About ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate

ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate (PubChem CID 134841826) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate
PubChem CID134841826
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@](C)(CC1(C#N)CCCCC1)C(=O)N2C
InChIInChI=1S/C21H26N2O3/c1-4-26-18(24)15-8-9-17-16(12-15)20(2,19(25)23(17)3)13-21(14-22)10-6-5-7-11-21/h8-9,12H,4-7,10-11,13H2,1-3H3/t20-/m0/s1
InChIKeyWDZZOMBFZPWGQK-FQEVSTJZSA-N
XLogP3.96
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate?
The IUPAC name of ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate (CID 134841826) is ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)[C@](C)(CC1(C#N)CCCCC1)C(=O)N2C.
What is the InChIKey of ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate?
The InChIKey is WDZZOMBFZPWGQK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-26-18(24)15-8-9-17-16(12-15)20(2,19(25)23(17)3)13-21(14-22)10-6-5-7-11-21/h8-9,12H,4-7,10-11,13H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate?
ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate is sourced from PubChem (CID 134841826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).