3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid

C25H19N3O3 — CID 70025457

IUPAC3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid
SMILESN#Cc1c[nH]c2ccc(CCNC(=O)c3ccc(-c4cccc(C(=O)O)c4)cc3)cc12
InChIInChI=1S/C25H19N3O3/c26-14-21-15-28-23-9-4-16(12-22(21)23)10-11-27-24(29)18-7-5-17(6-8-18)19-2-1-3-20(13-19)25(30)31/h1-9,12-13,15,28H,10-11H2,(H,27,29)(H,30,31)
InChIKeyYIBFDDISEOLSDD-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.38
Rot. Bonds6

About 3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid

3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid (PubChem CID 70025457) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid
PubChem CID70025457
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid
SMILESN#Cc1c[nH]c2ccc(CCNC(=O)c3ccc(-c4cccc(C(=O)O)c4)cc3)cc12
InChIInChI=1S/C25H19N3O3/c26-14-21-15-28-23-9-4-16(12-22(21)23)10-11-27-24(29)18-7-5-17(6-8-18)19-2-1-3-20(13-19)25(30)31/h1-9,12-13,15,28H,10-11H2,(H,27,29)(H,30,31)
InChIKeyYIBFDDISEOLSDD-UHFFFAOYSA-N
XLogP4.38
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid (CID 70025457) is 3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid is N#Cc1c[nH]c2ccc(CCNC(=O)c3ccc(-c4cccc(C(=O)O)c4)cc3)cc12.
What is the InChIKey of 3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid?
The InChIKey is YIBFDDISEOLSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c26-14-21-15-28-23-9-4-16(12-22(21)23)10-11-27-24(29)18-7-5-17(6-8-18)19-2-1-3-20(13-19)25(30)31/h1-9,12-13,15,28H,10-11H2,(H,27,29)(H,30,31).
What are the key properties of 3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid?
3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid has a molecular weight of 409.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 70025457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).