methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate

C17H17N2O3+ — CID 5186606

IUPACmethyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1C(O)c1cccc[n+]1C
InChIInChI=1S/C17H16N2O3/c1-19-10-6-5-9-13(19)16(20)14-11-7-3-4-8-12(11)18-15(14)17(21)22-2/h3-10,16,20H,1-2H3/p+1
InChIKeyBHCQHQBVEKHVOY-UHFFFAOYSA-O
MW297.33 g/mol
LogP1.86
Rot. Bonds3

About methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate

methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate (PubChem CID 5186606) has the molecular formula C17H17N2O3+ and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate
PubChem CID5186606
Molecular FormulaC17H17N2O3+
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Namemethyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1C(O)c1cccc[n+]1C
InChIInChI=1S/C17H16N2O3/c1-19-10-6-5-9-13(19)16(20)14-11-7-3-4-8-12(11)18-15(14)17(21)22-2/h3-10,16,20H,1-2H3/p+1
InChIKeyBHCQHQBVEKHVOY-UHFFFAOYSA-O
XLogP1.86
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate
CID 5056565
3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid
CID 141443391
ethane;methyl 3-formyl-1H-indole-2-carboxylate
CID 143494583
methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate
CID 173376818
ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium
CID 160932383
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid
CID 171864883
ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
CID 100944788
methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate
CID 135463087
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995
methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate
CID 46183126
methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 44597418

Frequently Asked Questions

What is the IUPAC name of methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate (CID 5186606) is methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1C(O)c1cccc[n+]1C.
What is the InChIKey of methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate?
The InChIKey is BHCQHQBVEKHVOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N2O3/c1-19-10-6-5-9-13(19)16(20)14-11-7-3-4-8-12(11)18-15(14)17(21)22-2/h3-10,16,20H,1-2H3/p+1.
What are the key properties of methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate?
methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 5186606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).