3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C17H15N3OS — CID 86981800

IUPAC3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cccc3c(C)c(C)[nH]c23)n1
InChIInChI=1S/C17H15N3OS/c1-9-8-22-17(19-9)14(7-18)16(21)13-6-4-5-12-10(2)11(3)20-15(12)13/h4-6,8,14,20H,1-3H3
InChIKeyOVPGYDWSOHGQJE-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.04
Rot. Bonds3

About 3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 86981800) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID86981800
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cccc3c(C)c(C)[nH]c23)n1
InChIInChI=1S/C17H15N3OS/c1-9-8-22-17(19-9)14(7-18)16(21)13-6-4-5-12-10(2)11(3)20-15(12)13/h4-6,8,14,20H,1-3H3
InChIKeyOVPGYDWSOHGQJE-UHFFFAOYSA-N
XLogP4.04
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95173217
3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47569787
3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86812956
(2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95980077
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981877
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-hydroxynaphthalene-2-carboxylate
CID 8956707
(2R)-3-(1-benzofuran-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 2323220
(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97252320
N-benzyl-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71911030
(2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97251747
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 86981800) is 3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is Cc1csc(C(C#N)C(=O)c2cccc3c(C)c(C)[nH]c23)n1.
What is the InChIKey of 3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is OVPGYDWSOHGQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-9-8-22-17(19-9)14(7-18)16(21)13-6-4-5-12-10(2)11(3)20-15(12)13/h4-6,8,14,20H,1-3H3.
What are the key properties of 3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 309.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 86981800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).