[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

C17H14N2O4 — CID 2440838

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C17H14N2O4/c1-11-16(13-6-2-3-7-14(13)18-11)15(20)10-23-17(21)12-5-4-8-19(22)9-12/h2-9,18H,10H2,1H3
InChIKeyNFSMVQBHEIKBLL-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.15
Rot. Bonds4

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 2440838) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID2440838
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C17H14N2O4/c1-11-16(13-6-2-3-7-14(13)18-11)15(20)10-23-17(21)12-5-4-8-19(22)9-12/h2-9,18H,10H2,1H3
InChIKeyNFSMVQBHEIKBLL-UHFFFAOYSA-N
XLogP2.15
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (CID 2440838) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is NFSMVQBHEIKBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11-16(13-6-2-3-7-14(13)18-11)15(20)10-23-17(21)12-5-4-8-19(22)9-12/h2-9,18H,10H2,1H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 2440838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).