6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate

C23H22N2O5 — CID 13415403

IUPAC6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate
SMILESC#CCn1cc(C(=O)OCC)c(=O)c2c1c(C(=O)OC)c(C)n2Cc1ccccc1
InChIInChI=1S/C23H22N2O5/c1-5-12-24-14-17(22(27)30-6-2)21(26)20-19(24)18(23(28)29-4)15(3)25(20)13-16-10-8-7-9-11-16/h1,7-11,14H,6,12-13H2,2-4H3
InChIKeyWHWWKGMGVNBZPW-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.76
Rot. Bonds6

About 6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate (PubChem CID 13415403) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate
PubChem CID13415403
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate
SMILESC#CCn1cc(C(=O)OCC)c(=O)c2c1c(C(=O)OC)c(C)n2Cc1ccccc1
InChIInChI=1S/C23H22N2O5/c1-5-12-24-14-17(22(27)30-6-2)21(26)20-19(24)18(23(28)29-4)15(3)25(20)13-16-10-8-7-9-11-16/h1,7-11,14H,6,12-13H2,2-4H3
InChIKeyWHWWKGMGVNBZPW-UHFFFAOYSA-N
XLogP2.76
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate with MolForge

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Related Compounds

ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59002850
ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate
CID 13466067
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate (CID 13415403) is 6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate is C#CCn1cc(C(=O)OCC)c(=O)c2c1c(C(=O)OC)c(C)n2Cc1ccccc1.
What is the InChIKey of 6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate?
The InChIKey is WHWWKGMGVNBZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-5-12-24-14-17(22(27)30-6-2)21(26)20-19(24)18(23(28)29-4)15(3)25(20)13-16-10-8-7-9-11-16/h1,7-11,14H,6,12-13H2,2-4H3.
What are the key properties of 6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 13415403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).