3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid

C13H14N2O5 — CID 13415414

IUPAC3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid
SMILESCOC(=O)c1c(C)n(C)c2c(=O)c(C(=O)O)cn(C)c12
InChIInChI=1S/C13H14N2O5/c1-6-8(13(19)20-4)9-10(15(6)3)11(16)7(12(17)18)5-14(9)2/h5H,1-4H3,(H,17,18)
InChIKeyFSGUGQPXIMVQNO-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.67
Rot. Bonds2

About 3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid

3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid (PubChem CID 13415414) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid
PubChem CID13415414
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid
SMILESCOC(=O)c1c(C)n(C)c2c(=O)c(C(=O)O)cn(C)c12
InChIInChI=1S/C13H14N2O5/c1-6-8(13(19)20-4)9-10(15(6)3)11(16)7(12(17)18)5-14(9)2/h5H,1-4H3,(H,17,18)
InChIKeyFSGUGQPXIMVQNO-UHFFFAOYSA-N
XLogP0.67
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1,2,6-trimethyl-4-oxopyridine-3,5-dicarboxylate
CID 164905081
3-benzoyl-4-ethyl-1,2-dimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 15110973
dimethyl 2-amino-1-methylpyrrole-3,4-dicarboxylate
CID 112713972
dimethyl 1,3,5-trimethylpyrrole-2,4-dicarboxylate
CID 10036603
5-hydroxy-4-methoxy-1-methylpyrrole-3-carboxylic acid
CID 91286972
methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate
CID 82408639
methyl 2-methyl-4-oxo-1-phenylpyridine-3-carboxylate
CID 22769956
methyl 1,2-dimethyl-6-oxopyridine-3-carboxylate
CID 68929462
8-ethoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 46741603
methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate
CID 91672505
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 119084145

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid (CID 13415414) is 3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid is COC(=O)c1c(C)n(C)c2c(=O)c(C(=O)O)cn(C)c12.
What is the InChIKey of 3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is FSGUGQPXIMVQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-6-8(13(19)20-4)9-10(15(6)3)11(16)7(12(17)18)5-14(9)2/h5H,1-4H3,(H,17,18).
What are the key properties of 3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid?
3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-1,2,4-trimethyl-7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 13415414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).