1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate

C26H26N2O5 — CID 177449211

IUPAC1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)OCc2ccccc2)C=C[C@@H]1[C@]1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C26H26N2O5/c1-4-32-23(29)19-16-28(25(31)33-17-18-10-6-5-7-11-18)15-14-20(19)26(2)21-12-8-9-13-22(21)27(3)24(26)30/h5-16,20H,4,17H2,1-3H3/t20-,26-/m0/s1
InChIKeyTXFBKXVOFKGZCK-FNZWTVRRSA-N
MW446.50 g/mol
LogP4.15
Rot. Bonds5

About 1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate (PubChem CID 177449211) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate
PubChem CID177449211
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)OCc2ccccc2)C=C[C@@H]1[C@]1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C26H26N2O5/c1-4-32-23(29)19-16-28(25(31)33-17-18-10-6-5-7-11-18)15-14-20(19)26(2)21-12-8-9-13-22(21)27(3)24(26)30/h5-16,20H,4,17H2,1-3H3/t20-,26-/m0/s1
InChIKeyTXFBKXVOFKGZCK-FNZWTVRRSA-N
XLogP4.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 2794054
ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate
CID 135068479
3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060880
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156116
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
(3S)-1-methyl-3-phenyl-3-[(1S)-1-phenylmethoxyprop-2-enyl]indol-2-one
CID 139116832
benzyl (2'S,3S,3'S,4'S)-1,4'-dimethyl-2-oxo-2'-propylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967212
ethyl 2-benzyl-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoate
CID 69266254
ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 71568118
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate (CID 177449211) is 1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate is CCOC(=O)C1=CN(C(=O)OCc2ccccc2)C=C[C@@H]1[C@]1(C)C(=O)N(C)c2ccccc21.
What is the InChIKey of 1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate?
The InChIKey is TXFBKXVOFKGZCK-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-4-32-23(29)19-16-28(25(31)33-17-18-10-6-5-7-11-18)15-14-20(19)26(2)21-12-8-9-13-22(21)27(3)24(26)30/h5-16,20H,4,17H2,1-3H3/t20-,26-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl (4R)-4-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-4H-pyridine-1,3-dicarboxylate is sourced from PubChem (CID 177449211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).