methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate

C17H14N2O4S — CID 94776755

IUPACmethyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H14N2O4S/c1-23-17(20)16-10-13-6-2-3-8-15(13)19(16)24(21,22)14-7-4-5-12(9-14)11-18/h2-9,16H,10H2,1H3/t16-/m1/s1
InChIKeyFPJBUOPAFHEANP-MRXNPFEDSA-N
MW342.38 g/mol
LogP1.85
Rot. Bonds3

About methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate

methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate (PubChem CID 94776755) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
PubChem CID94776755
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Namemethyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H14N2O4S/c1-23-17(20)16-10-13-6-2-3-8-15(13)19(16)24(21,22)14-7-4-5-12(9-14)11-18/h2-9,16H,10H2,1H3/t16-/m1/s1
InChIKeyFPJBUOPAFHEANP-MRXNPFEDSA-N
XLogP1.85
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3,4-dichlorophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 66755963
methyl 1-(4-hydroxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 67437069
methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
CID 50961515
3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile
CID 95182889
methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate
CID 56548240
(2S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-methyl-2,3-dihydroindole-2-carboxamide
CID 41429154
4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzonitrile
CID 24694007
1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 16831405
(2S)-1-naphthalen-2-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 164640962
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3695394
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethyl-2,3-dihydroindole-2-carboxamide
CID 41429174

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate (CID 94776755) is methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate is COC(=O)[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate?
The InChIKey is FPJBUOPAFHEANP-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-23-17(20)16-10-13-6-2-3-8-15(13)19(16)24(21,22)14-7-4-5-12(9-14)11-18/h2-9,16H,10H2,1H3/t16-/m1/s1.
What are the key properties of methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate?
methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 94776755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).