6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide

C18H18IN3O — CID 54609935

IUPAC6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide
SMILESCNC(=O)c1ccc(/C=C/c2c[nH]c3ccccc23)[n+](C)c1.[I-]
InChIInChI=1S/C18H17N3O.HI/c1-19-18(22)14-8-10-15(21(2)12-14)9-7-13-11-20-17-6-4-3-5-16(13)17;/h3-12H,1-2H3,(H,19,22);1H
InChIKeyLPHQMOSSVLRIOP-UHFFFAOYSA-N
MW419.27 g/mol
LogP-0.47
Rot. Bonds3

About 6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide

6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide (PubChem CID 54609935) has the molecular formula C18H18IN3O and a molecular weight of 419.27 g/mol. Its IUPAC name is 6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide.

Molecular Properties

Compound Name6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide
PubChem CID54609935
Molecular FormulaC18H18IN3O
Molecular Weight419.27 g/mol
Exact Mass419.05
IUPAC Name6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide
SMILESCNC(=O)c1ccc(/C=C/c2c[nH]c3ccccc23)[n+](C)c1.[I-]
InChIInChI=1S/C18H17N3O.HI/c1-19-18(22)14-8-10-15(21(2)12-14)9-7-13-11-20-17-6-4-3-5-16(13)17;/h3-12H,1-2H3,(H,19,22);1H
InChIKeyLPHQMOSSVLRIOP-UHFFFAOYSA-N
XLogP-0.47
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole iodide
CID 54609818
3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide
CID 53349400
4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole
CID 139077045
N'-[(E)-1H-indol-3-ylmethylideneamino]-N-methyloxamide
CID 135814043
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
4-chloro-N-[(Z)-[(E)-3-(1H-indol-3-yl)prop-2-enylidene]amino]benzamide
CID 136846390
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
4-[(E)-3-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002182
3-(1H-indol-3-ylmethylamino)-N-methylbenzamide
CID 60681537

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide?
The IUPAC name of 6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide (CID 54609935) is 6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide.
What is the SMILES notation for 6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide?
The canonical SMILES for 6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide is CNC(=O)c1ccc(/C=C/c2c[nH]c3ccccc23)[n+](C)c1.[I-].
What is the InChIKey of 6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide?
The InChIKey is LPHQMOSSVLRIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O.HI/c1-19-18(22)14-8-10-15(21(2)12-14)9-7-13-11-20-17-6-4-3-5-16(13)17;/h3-12H,1-2H3,(H,19,22);1H.
What are the key properties of 6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide?
6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide has a molecular weight of 419.27 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(1H-indol-3-yl)ethenyl]-N,1-dimethylpyridin-1-ium-3-carboxamide iodide is sourced from PubChem (CID 54609935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).