benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate

C26H25NO4S — CID 102122697

IUPACbenzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate
SMILESC/C(=C\S(=O)(=O)c1ccc(C)cc1)C1Cc2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H25NO4S/c1-19-12-14-23(15-13-19)32(29,30)18-20(2)25-16-22-10-6-7-11-24(22)27(25)26(28)31-17-21-8-4-3-5-9-21/h3-15,18,25H,16-17H2,1-2H3/b20-18+
InChIKeyBYZGRJBDDSWFBA-CZIZESTLSA-N
MW447.56 g/mol
LogP5.44
Rot. Bonds5

About benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate

benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 102122697) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID102122697
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Namebenzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate
SMILESC/C(=C\S(=O)(=O)c1ccc(C)cc1)C1Cc2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H25NO4S/c1-19-12-14-23(15-13-19)32(29,30)18-20(2)25-16-22-10-6-7-11-24(22)27(25)26(28)31-17-21-8-4-3-5-9-21/h3-15,18,25H,16-17H2,1-2H3/b20-18+
InChIKeyBYZGRJBDDSWFBA-CZIZESTLSA-N
XLogP5.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438393
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
benzyl (2R)-2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 124563083
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 90714678
benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
CID 171110489
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70085551
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
benzyl 2-[cyano(trimethylsilyloxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 71064221
N-benzyl-4-methyl-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2545359

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate (CID 102122697) is benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate is C/C(=C\S(=O)(=O)c1ccc(C)cc1)C1Cc2ccccc2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is BYZGRJBDDSWFBA-CZIZESTLSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-19-12-14-23(15-13-19)32(29,30)18-20(2)25-16-22-10-6-7-11-24(22)27(25)26(28)31-17-21-8-4-3-5-9-21/h3-15,18,25H,16-17H2,1-2H3/b20-18+.
What are the key properties of benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate?
benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 102122697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).