(2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile

C18H14N2O2S — CID 98353282

IUPAC(2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)[C@@H](C#N)C(=O)c2cccc3c2ccn3C)s1
InChIInChI=1S/C18H14N2O2S/c1-11-6-7-16(23-11)18(22)14(10-19)17(21)13-4-3-5-15-12(13)8-9-20(15)2/h3-9,14H,1-2H3/t14-/m0/s1
InChIKeyFJBTVHFLWBZOQY-AWEZNQCLSA-N
MW322.39 g/mol
LogP3.75
Rot. Bonds4

About (2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile

(2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile (PubChem CID 98353282) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
PubChem CID98353282
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)[C@@H](C#N)C(=O)c2cccc3c2ccn3C)s1
InChIInChI=1S/C18H14N2O2S/c1-11-6-7-16(23-11)18(22)14(10-19)17(21)13-4-3-5-15-12(13)8-9-20(15)2/h3-9,14H,1-2H3/t14-/m0/s1
InChIKeyFJBTVHFLWBZOQY-AWEZNQCLSA-N
XLogP3.75
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide
CID 98353290
(2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
CID 98361339
3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile
CID 61312400
(2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile
CID 98361335
2-(5-methylthiophene-2-carbonyl)pentanenitrile
CID 79405911
(2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 98284952
2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334699
(2R)-2-cyano-N-(2-methoxyphenyl)-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 98305933
2-fluoroethyl 1-methylindole-4-carboxylate
CID 86768941
methyl 2-(1-methylindol-4-yl)propanoate
CID 102374940
(1,1-dioxo-1,4-thiazinan-4-yl)-(1-methylindol-4-yl)methanone
CID 71879331
1-methyl-N-(3-methylsulfanylphenyl)indole-4-carboxamide
CID 51053502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile (CID 98353282) is (2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile is Cc1ccc(C(=O)[C@@H](C#N)C(=O)c2cccc3c2ccn3C)s1.
What is the InChIKey of (2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile?
The InChIKey is FJBTVHFLWBZOQY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-11-6-7-16(23-11)18(22)14(10-19)17(21)13-4-3-5-15-12(13)8-9-20(15)2/h3-9,14H,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile?
(2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile has a molecular weight of 322.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 98353282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).