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

C18H19N2O3+ — CID 5056565

IUPACethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C(O)c1ccc[n+](C)c1
InChIInChI=1S/C18H18N2O3/c1-3-23-18(22)16-15(13-8-4-5-9-14(13)19-16)17(21)12-7-6-10-20(2)11-12/h4-11,17,21H,3H2,1-2H3/p+1
InChIKeyVBHCUCUOVKTWQY-UHFFFAOYSA-O
MW311.36 g/mol
LogP2.25
Rot. Bonds4

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

ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate (PubChem CID 5056565) has the molecular formula C18H19N2O3+ and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate
PubChem CID5056565
Molecular FormulaC18H19N2O3+
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Nameethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C(O)c1ccc[n+](C)c1
InChIInChI=1S/C18H18N2O3/c1-3-23-18(22)16-15(13-8-4-5-9-14(13)19-16)17(21)12-7-6-10-20(2)11-12/h4-11,17,21H,3H2,1-2H3/p+1
InChIKeyVBHCUCUOVKTWQY-UHFFFAOYSA-O
XLogP2.25
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.25
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-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
CID 100944788
methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate
CID 5186606
ethyl 3-propan-2-yloxy-1H-indole-2-carboxylate
CID 67372347
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate
CID 10587751
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate
CID 34177131
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
CID 127032041
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate (CID 5056565) is ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1C(O)c1ccc[n+](C)c1.
What is the InChIKey of ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate?
The InChIKey is VBHCUCUOVKTWQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O3/c1-3-23-18(22)16-15(13-8-4-5-9-14(13)19-16)17(21)12-7-6-10-20(2)11-12/h4-11,17,21H,3H2,1-2H3/p+1.
What are the key properties of ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate?
ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 5056565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).