4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid

C21H15N3O2 — CID 59478100

IUPAC4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid
SMILESCn1cc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c2ccccc21
InChIInChI=1S/C21H15N3O2/c1-23-12-19(17-4-2-3-5-20(17)23)18-13-24(11-15(18)10-22)16-8-6-14(7-9-16)21(25)26/h2-9,11-13H,1H3,(H,25,26)
InChIKeyOFFYPHYZRHSZKX-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.21
Rot. Bonds3

About 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid

4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid (PubChem CID 59478100) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid
PubChem CID59478100
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid
SMILESCn1cc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c2ccccc21
InChIInChI=1S/C21H15N3O2/c1-23-12-19(17-4-2-3-5-20(17)23)18-13-24(11-15(18)10-22)16-8-6-14(7-9-16)21(25)26/h2-9,11-13H,1H3,(H,25,26)
InChIKeyOFFYPHYZRHSZKX-UHFFFAOYSA-N
XLogP4.21
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid (CID 59478100) is 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid is Cn1cc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c2ccccc21.
What is the InChIKey of 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid?
The InChIKey is OFFYPHYZRHSZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-23-12-19(17-4-2-3-5-20(17)23)18-13-24(11-15(18)10-22)16-8-6-14(7-9-16)21(25)26/h2-9,11-13H,1H3,(H,25,26).
What are the key properties of 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid?
4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid has a molecular weight of 341.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 59478100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).