2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C17H19N3O3S — CID 108846809

IUPAC2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\N1CCc2ccccc21)C(=O)O
InChIInChI=1S/C17H19N3O3S/c1-24-9-7-14(17(22)23)19-16(21)13(10-18)11-20-8-6-12-4-2-3-5-15(12)20/h2-5,11,14H,6-9H2,1H3,(H,19,21)(H,22,23)/b13-11-
InChIKeyHMENNFYQGGBDFM-QBFSEMIESA-N
MW345.42 g/mol
LogP1.78
Rot. Bonds7

About 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846809) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846809
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\N1CCc2ccccc21)C(=O)O
InChIInChI=1S/C17H19N3O3S/c1-24-9-7-14(17(22)23)19-16(21)13(10-18)11-20-8-6-12-4-2-3-5-15(12)20/h2-5,11,14H,6-9H2,1H3,(H,19,21)(H,22,23)/b13-11-
InChIKeyHMENNFYQGGBDFM-QBFSEMIESA-N
XLogP1.78
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846765
2-[[(Z)-2-cyano-3-(4-methoxycarbonylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846895
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824
(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855751
(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864173
methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate
CID 108851658
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enamide
CID 108823785
(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815594
2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846727
2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846696
(Z)-3-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834941

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846809) is 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(C#N)=C\N1CCc2ccccc21)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HMENNFYQGGBDFM-QBFSEMIESA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-24-9-7-14(17(22)23)19-16(21)13(10-18)11-20-8-6-12-4-2-3-5-15(12)20/h2-5,11,14H,6-9H2,1H3,(H,19,21)(H,22,23)/b13-11-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 345.42 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).