methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate

C20H19N2O4+ — CID 18345324

IUPACmethyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)/C=C/c1cn(C[n+]2cccc(C(=O)OC)c2)c2ccccc12
InChIInChI=1S/C20H19N2O4/c1-25-19(23)10-9-15-13-22(18-8-4-3-7-17(15)18)14-21-11-5-6-16(12-21)20(24)26-2/h3-13H,14H2,1-2H3/q+1/b10-9+
InChIKeyCCHONSGGMLSDTM-MDZDMXLPSA-N
MW351.38 g/mol
LogP2.41
Rot. Bonds5

About methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate

methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate (PubChem CID 18345324) has the molecular formula C20H19N2O4+ and a molecular weight of 351.38 g/mol. Its IUPAC name is methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate
PubChem CID18345324
Molecular FormulaC20H19N2O4+
Molecular Weight351.38 g/mol
Exact Mass351.13
IUPAC Namemethyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)/C=C/c1cn(C[n+]2cccc(C(=O)OC)c2)c2ccccc12
InChIInChI=1S/C20H19N2O4/c1-25-19(23)10-9-15-13-22(18-8-4-3-7-17(15)18)14-21-11-5-6-16(12-21)20(24)26-2/h3-13H,14H2,1-2H3/q+1/b10-9+
InChIKeyCCHONSGGMLSDTM-MDZDMXLPSA-N
XLogP2.41
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate (CID 18345324) is methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate is COC(=O)/C=C/c1cn(C[n+]2cccc(C(=O)OC)c2)c2ccccc12.
What is the InChIKey of methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate?
The InChIKey is CCHONSGGMLSDTM-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H19N2O4/c1-25-19(23)10-9-15-13-22(18-8-4-3-7-17(15)18)14-21-11-5-6-16(12-21)20(24)26-2/h3-13H,14H2,1-2H3/q+1/b10-9+.
What are the key properties of methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate?
methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 18345324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).