7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

C23H20N2O7 — CID 46948795

IUPAC7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1cccc(-n2cc(C(=O)O)c3c2C(c2cc(OC)c4c(c2)OCO4)CC(=O)N3)c1
InChIInChI=1S/C23H20N2O7/c1-29-14-5-3-4-13(8-14)25-10-16(23(27)28)20-21(25)15(9-19(26)24-20)12-6-17(30-2)22-18(7-12)31-11-32-22/h3-8,10,15H,9,11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyPBRQSYIYZNRDFP-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.40
Rot. Bonds5

About 7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 46948795) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is 7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID46948795
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1cccc(-n2cc(C(=O)O)c3c2C(c2cc(OC)c4c(c2)OCO4)CC(=O)N3)c1
InChIInChI=1S/C23H20N2O7/c1-29-14-5-3-4-13(8-14)25-10-16(23(27)28)20-21(25)15(9-19(26)24-20)12-6-17(30-2)22-18(7-12)31-11-32-22/h3-8,10,15H,9,11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyPBRQSYIYZNRDFP-UHFFFAOYSA-N
XLogP3.40
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 46948795) is 7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COc1cccc(-n2cc(C(=O)O)c3c2C(c2cc(OC)c4c(c2)OCO4)CC(=O)N3)c1.
What is the InChIKey of 7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is PBRQSYIYZNRDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c1-29-14-5-3-4-13(8-14)25-10-16(23(27)28)20-21(25)15(9-19(26)24-20)12-6-17(30-2)22-18(7-12)31-11-32-22/h3-8,10,15H,9,11H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 436.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 46948795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).