4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

C27H18N4O3 — CID 74627729

IUPAC4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(-c3cccc4ccccc34)nccc2n1Cc1noc(-c2ccccc2)n1
InChIInChI=1S/C27H18N4O3/c32-27(33)23-15-21-22(31(23)16-24-29-26(34-30-24)18-8-2-1-3-9-18)13-14-28-25(21)20-12-6-10-17-7-4-5-11-19(17)20/h1-15H,16H2,(H,32,33)
InChIKeyBUVASZPZZZNEAY-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.65
Rot. Bonds5

About 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 74627729) has the molecular formula C27H18N4O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID74627729
Molecular FormulaC27H18N4O3
Molecular Weight446.47 g/mol
Exact Mass446.14
IUPAC Name4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(-c3cccc4ccccc34)nccc2n1Cc1noc(-c2ccccc2)n1
InChIInChI=1S/C27H18N4O3/c32-27(33)23-15-21-22(31(23)16-24-29-26(34-30-24)18-8-2-1-3-9-18)13-14-28-25(21)20-12-6-10-17-7-4-5-11-19(17)20/h1-15H,16H2,(H,32,33)
InChIKeyBUVASZPZZZNEAY-UHFFFAOYSA-N
XLogP5.65
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 74627729) is 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is O=C(O)c1cc2c(-c3cccc4ccccc34)nccc2n1Cc1noc(-c2ccccc2)n1.
What is the InChIKey of 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is BUVASZPZZZNEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O3/c32-27(33)23-15-21-22(31(23)16-24-29-26(34-30-24)18-8-2-1-3-9-18)13-14-28-25(21)20-12-6-10-17-7-4-5-11-19(17)20/h1-15H,16H2,(H,32,33).
What are the key properties of 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 446.47 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 74627729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).