(Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide

C22H17BrN2O2 — CID 171374921

IUPAC(Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide
SMILESBr.O=C(C[n+]1cccc(/C([O-])=C2\C=c3ccccc3=N2)c1)c1ccccc1
InChIInChI=1S/C22H16N2O2.BrH/c25-21(16-7-2-1-3-8-16)15-24-12-6-10-18(14-24)22(26)20-13-17-9-4-5-11-19(17)23-20;/h1-14H,15H2;1H
InChIKeyVUZODCFTFNFFKX-UHFFFAOYSA-N
MW421.29 g/mol
LogP1.58
Rot. Bonds4

About (Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide

(Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide (PubChem CID 171374921) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is (Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide.

Molecular Properties

Compound Name(Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide
PubChem CID171374921
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name(Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide
SMILESBr.O=C(C[n+]1cccc(/C([O-])=C2\C=c3ccccc3=N2)c1)c1ccccc1
InChIInChI=1S/C22H16N2O2.BrH/c25-21(16-7-2-1-3-8-16)15-24-12-6-10-18(14-24)22(26)20-13-17-9-4-5-11-19(17)23-20;/h1-14H,15H2;1H
InChIKeyVUZODCFTFNFFKX-UHFFFAOYSA-N
XLogP1.58
TPSA56.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
N-(1-phenacylpyridin-1-ium-3-yl)benzamide
CID 3104420
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
CID 126958713
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
CID 22462652
2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone
CID 170861315
2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139735550

Frequently Asked Questions

What is the IUPAC name of (Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide?
The IUPAC name of (Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide (CID 171374921) is (Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide.
What is the SMILES notation for (Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide?
The canonical SMILES for (Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide is Br.O=C(C[n+]1cccc(/C([O-])=C2\C=c3ccccc3=N2)c1)c1ccccc1.
What is the InChIKey of (Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide?
The InChIKey is VUZODCFTFNFFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2.BrH/c25-21(16-7-2-1-3-8-16)15-24-12-6-10-18(14-24)22(26)20-13-17-9-4-5-11-19(17)23-20;/h1-14H,15H2;1H.
What are the key properties of (Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide?
(Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide has a molecular weight of 421.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide is sourced from PubChem (CID 171374921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).