(Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid

C21H20N2O4S — CID 19059406

IUPAC(Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(SCC(=O)N2CCc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C21H20N2O4S/c1-14(21(26)27)12-19(24)22-16-6-8-17(9-7-16)28-13-20(25)23-11-10-15-4-2-3-5-18(15)23/h2-9,12H,10-11,13H2,1H3,(H,22,24)(H,26,27)/b14-12-
InChIKeyUNLICZDTUYCGQA-OWBHPGMISA-N
MW396.47 g/mol
LogP3.34
Rot. Bonds6

About (Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid

(Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 19059406) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID19059406
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(SCC(=O)N2CCc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C21H20N2O4S/c1-14(21(26)27)12-19(24)22-16-6-8-17(9-7-16)28-13-20(25)23-11-10-15-4-2-3-5-18(15)23/h2-9,12H,10-11,13H2,1H3,(H,22,24)(H,26,27)/b14-12-
InChIKeyUNLICZDTUYCGQA-OWBHPGMISA-N
XLogP3.34
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784782
N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 19631179
8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22784791
2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 738382
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193483
N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193266
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 22777398
(Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid
CID 19059416
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[4-(dimethylamino)phenyl]benzamide
CID 78776545
N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27355024
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid (CID 19059406) is (Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)Nc1ccc(SCC(=O)N2CCc3ccccc32)cc1)C(=O)O.
What is the InChIKey of (Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is UNLICZDTUYCGQA-OWBHPGMISA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14(21(26)27)12-19(24)22-16-6-8-17(9-7-16)28-13-20(25)23-11-10-15-4-2-3-5-18(15)23/h2-9,12H,10-11,13H2,1H3,(H,22,24)(H,26,27)/b14-12-.
What are the key properties of (Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
(Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 396.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 19059406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).