(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride

C20H23ClN2O — CID 15945178

IUPAC(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
SMILESCc1cccc[n+]1CC(=O)/C=C1\N(C)c2ccccc2C1(C)C.[Cl-]
InChIInChI=1S/C20H23N2O.ClH/c1-15-9-7-8-12-22(15)14-16(23)13-19-20(2,3)17-10-5-6-11-18(17)21(19)4;/h5-13H,14H2,1-4H3;1H/q+1;/p-1/b19-13-;
InChIKeyROFCASCKNJMJDO-OKOHOLKASA-M
MW342.87 g/mol
LogP0.17
Rot. Bonds3

About (3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride

(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride (PubChem CID 15945178) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is (3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride.

Molecular Properties

Compound Name(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
PubChem CID15945178
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
SMILESCc1cccc[n+]1CC(=O)/C=C1\N(C)c2ccccc2C1(C)C.[Cl-]
InChIInChI=1S/C20H23N2O.ClH/c1-15-9-7-8-12-22(15)14-16(23)13-19-20(2,3)17-10-5-6-11-18(17)21(19)4;/h5-13H,14H2,1-4H3;1H/q+1;/p-1/b19-13-;
InChIKeyROFCASCKNJMJDO-OKOHOLKASA-M
XLogP0.17
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride 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

(3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2480408
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(2E)-1-(4-ethylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2339263
2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
CID 2341500
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate
CID 2437996
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
(2Z)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402485
(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402484
3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one
CID 7774831

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride?
The IUPAC name of (3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride (CID 15945178) is (3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride.
What is the SMILES notation for (3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride?
The canonical SMILES for (3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride is Cc1cccc[n+]1CC(=O)/C=C1\N(C)c2ccccc2C1(C)C.[Cl-].
What is the InChIKey of (3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride?
The InChIKey is ROFCASCKNJMJDO-OKOHOLKASA-M. The full InChI is InChI=1S/C20H23N2O.ClH/c1-15-9-7-8-12-22(15)14-16(23)13-19-20(2,3)17-10-5-6-11-18(17)21(19)4;/h5-13H,14H2,1-4H3;1H/q+1;/p-1/b19-13-;.
What are the key properties of (3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride?
(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride has a molecular weight of 342.87 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride is sourced from PubChem (CID 15945178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).