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

C20H23ClN2O — CID 15944960

IUPAC(3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
SMILESCc1ccc[n+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1.[Cl-]
InChIInChI=1S/C20H23N2O.ClH/c1-15-8-7-11-22(13-15)14-16(23)12-19-20(2,3)17-9-5-6-10-18(17)21(19)4;/h5-13H,14H2,1-4H3;1H/q+1;/p-1/b19-12-;
InChIKeyPYFDLRIGZZURAT-JHMJKTBASA-M
MW342.87 g/mol
LogP0.17
Rot. Bonds3

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

(3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride (PubChem CID 15944960) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is (3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride.

Molecular Properties

Compound Name(3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
PubChem CID15944960
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name(3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
SMILESCc1ccc[n+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1.[Cl-]
InChIInChI=1S/C20H23N2O.ClH/c1-15-8-7-11-22(13-15)14-16(23)12-19-20(2,3)17-9-5-6-10-18(17)21(19)4;/h5-13H,14H2,1-4H3;1H/q+1;/p-1/b19-12-;
InChIKeyPYFDLRIGZZURAT-JHMJKTBASA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride?
The IUPAC name of (3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride (CID 15944960) is (3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride.
What is the SMILES notation for (3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride?
The canonical SMILES for (3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride is Cc1ccc[n+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1.[Cl-].
What is the InChIKey of (3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride?
The InChIKey is PYFDLRIGZZURAT-JHMJKTBASA-M. The full InChI is InChI=1S/C20H23N2O.ClH/c1-15-8-7-11-22(13-15)14-16(23)12-19-20(2,3)17-9-5-6-10-18(17)21(19)4;/h5-13H,14H2,1-4H3;1H/q+1;/p-1/b19-12-;.
What are the key properties of (3Z)-1-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride?
(3Z)-1-(3-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-(3-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride is sourced from PubChem (CID 15944960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).