methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate

C20H19N3O5S — CID 56548240

IUPACmethyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H19N3O5S/c1-22(29(26,27)16-9-7-14(12-21)8-10-16)13-19(24)23-17-6-4-3-5-15(17)11-18(23)20(25)28-2/h3-10,18H,11,13H2,1-2H3
InChIKeyAWDOSJLIMXWANN-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.31
Rot. Bonds5

About methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate

methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 56548240) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate
PubChem CID56548240
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Namemethyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H19N3O5S/c1-22(29(26,27)16-9-7-14(12-21)8-10-16)13-19(24)23-17-6-4-3-5-15(17)11-18(23)20(25)28-2/h3-10,18H,11,13H2,1-2H3
InChIKeyAWDOSJLIMXWANN-UHFFFAOYSA-N
XLogP1.31
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 56556785
N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 31700565
methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 94776755
4-cyano-N-[2-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 55632490
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 24664234
methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate
CID 52504702
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]acetamide
CID 52662594
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 55548430
4-ethoxy-N,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzenesulfonamide
CID 133159289
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 99697067
methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 56801777

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate (CID 56548240) is methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate is COC(=O)C1Cc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is AWDOSJLIMXWANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-22(29(26,27)16-9-7-14(12-21)8-10-16)13-19(24)23-17-6-4-3-5-15(17)11-18(23)20(25)28-2/h3-10,18H,11,13H2,1-2H3.
What are the key properties of methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate?
methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 56548240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).