6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid

C21H16N2O2 — CID 71601938

IUPAC6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)cc2c1ccn2Cc1ccncc1
InChIInChI=1S/C21H16N2O2/c24-21(25)19-12-17(16-4-2-1-3-5-16)13-20-18(19)8-11-23(20)14-15-6-9-22-10-7-15/h1-13H,14H2,(H,24,25)
InChIKeyYTTZZSNNVSFRHI-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.45
Rot. Bonds4

About 6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid

6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid (PubChem CID 71601938) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid
PubChem CID71601938
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)cc2c1ccn2Cc1ccncc1
InChIInChI=1S/C21H16N2O2/c24-21(25)19-12-17(16-4-2-1-3-5-16)13-20-18(19)8-11-23(20)14-15-6-9-22-10-7-15/h1-13H,14H2,(H,24,25)
InChIKeyYTTZZSNNVSFRHI-UHFFFAOYSA-N
XLogP4.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid?
The IUPAC name of 6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid (CID 71601938) is 6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid.
What is the SMILES notation for 6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid?
The canonical SMILES for 6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid is O=C(O)c1cc(-c2ccccc2)cc2c1ccn2Cc1ccncc1.
What is the InChIKey of 6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid?
The InChIKey is YTTZZSNNVSFRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c24-21(25)19-12-17(16-4-2-1-3-5-16)13-20-18(19)8-11-23(20)14-15-6-9-22-10-7-15/h1-13H,14H2,(H,24,25).
What are the key properties of 6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid?
6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1-(pyridin-4-ylmethyl)indole-4-carboxylic acid is sourced from PubChem (CID 71601938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).