2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid

C16H11N3O2 — CID 90093793

IUPAC2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid
SMILESN#Cc1cc(CC(=O)O)ccc1-n1ccc2cnccc21
InChIInChI=1S/C16H11N3O2/c17-9-13-7-11(8-16(20)21)1-2-14(13)19-6-4-12-10-18-5-3-15(12)19/h1-7,10H,8H2,(H,20,21)
InChIKeyXRAKPASSSCBMJG-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.52
Rot. Bonds3

About 2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid

2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid (PubChem CID 90093793) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid
PubChem CID90093793
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid
SMILESN#Cc1cc(CC(=O)O)ccc1-n1ccc2cnccc21
InChIInChI=1S/C16H11N3O2/c17-9-13-7-11(8-16(20)21)1-2-14(13)19-6-4-12-10-18-5-3-15(12)19/h1-7,10H,8H2,(H,20,21)
InChIKeyXRAKPASSSCBMJG-UHFFFAOYSA-N
XLogP2.52
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid?
The IUPAC name of 2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid (CID 90093793) is 2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid.
What is the SMILES notation for 2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid?
The canonical SMILES for 2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid is N#Cc1cc(CC(=O)O)ccc1-n1ccc2cnccc21.
What is the InChIKey of 2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid?
The InChIKey is XRAKPASSSCBMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-9-13-7-11(8-16(20)21)1-2-14(13)19-6-4-12-10-18-5-3-15(12)19/h1-7,10H,8H2,(H,20,21).
What are the key properties of 2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid?
2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid has a molecular weight of 277.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-pyrrolo[3,2-c]pyridin-1-ylphenyl)acetic acid is sourced from PubChem (CID 90093793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).