methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate

C18H17N2O4+ — CID 123480805

IUPACmethyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1(C(=O)Nc3c1ccc[n+]3O)C2C
InChIInChI=1S/C18H16N2O4/c1-10-13-6-5-11(16(21)24-2)8-12(13)9-18(10)14-4-3-7-20(23)15(14)19-17(18)22/h3-8,10,23H,9H2,1-2H3/p+1
InChIKeyBBGRIEQWRZLOBI-UHFFFAOYSA-O
MW325.34 g/mol
LogP1.55
Rot. Bonds1

About methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate

methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate (PubChem CID 123480805) has the molecular formula C18H17N2O4+ and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate.

Molecular Properties

Compound Namemethyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate
PubChem CID123480805
Molecular FormulaC18H17N2O4+
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Namemethyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1(C(=O)Nc3c1ccc[n+]3O)C2C
InChIInChI=1S/C18H16N2O4/c1-10-13-6-5-11(16(21)24-2)8-12(13)9-18(10)14-4-3-7-20(23)15(14)19-17(18)22/h3-8,10,23H,9H2,1-2H3/p+1
InChIKeyBBGRIEQWRZLOBI-UHFFFAOYSA-O
XLogP1.55
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate?
The IUPAC name of methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate (CID 123480805) is methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate.
What is the SMILES notation for methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate?
The canonical SMILES for methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate is COC(=O)c1ccc2c(c1)CC1(C(=O)Nc3c1ccc[n+]3O)C2C.
What is the InChIKey of methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate?
The InChIKey is BBGRIEQWRZLOBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2O4/c1-10-13-6-5-11(16(21)24-2)8-12(13)9-18(10)14-4-3-7-20(23)15(14)19-17(18)22/h3-8,10,23H,9H2,1-2H3/p+1.
What are the key properties of methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate?
methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate is sourced from PubChem (CID 123480805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).