methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate

C19H17N3O4S — CID 17138304

IUPACmethyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C19H17N3O4S/c1-26-19(23)15(12-20)13-21-16-6-8-17(9-7-16)27(24,25)22-11-10-14-4-2-3-5-18(14)22/h2-9,13,21H,10-11H2,1H3/b15-13+
InChIKeyCWKPVKZVQNDMDN-FYWRMAATSA-N
MW383.43 g/mol
LogP2.43
Rot. Bonds5

About methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate

methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate (PubChem CID 17138304) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate
PubChem CID17138304
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Namemethyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C19H17N3O4S/c1-26-19(23)15(12-20)13-21-16-6-8-17(9-7-16)27(24,25)22-11-10-14-4-2-3-5-18(14)22/h2-9,13,21H,10-11H2,1H3/b15-13+
InChIKeyCWKPVKZVQNDMDN-FYWRMAATSA-N
XLogP2.43
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylaniline
CID 43332089
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-phenylurea
CID 1150802
4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 108834733
(E)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1291625
methyl (Z)-2-cyano-3-[4-[methyl(phenyl)sulfamoyl]anilino]prop-2-enoate
CID 19629016
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylbenzenesulfonamide
CID 134034304
1-[4-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]phenyl]sulfonyl-2,3-dihydroindole
CID 91670097
methyl 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108834880
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate (CID 17138304) is methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate is COC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate?
The InChIKey is CWKPVKZVQNDMDN-FYWRMAATSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-26-19(23)15(12-20)13-21-16-6-8-17(9-7-16)27(24,25)22-11-10-14-4-2-3-5-18(14)22/h2-9,13,21H,10-11H2,1H3/b15-13+.
What are the key properties of methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate?
methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate has a molecular weight of 383.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]prop-2-enoate is sourced from PubChem (CID 17138304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).