4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid

C24H17N3O3 — CID 58437396

IUPAC4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12
InChIInChI=1S/C24H17N3O3/c25-13-19-15-27(20-9-6-17(7-10-20)24(29)30)22-11-8-18(12-21(19)22)23(28)26-14-16-4-2-1-3-5-16/h1-12,15H,14H2,(H,26,28)(H,29,30)
InChIKeyDLQOSCAVOFILGH-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.13
Rot. Bonds5

About 4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid

4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid (PubChem CID 58437396) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid
PubChem CID58437396
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12
InChIInChI=1S/C24H17N3O3/c25-13-19-15-27(20-9-6-17(7-10-20)24(29)30)22-11-8-18(12-21(19)22)23(28)26-14-16-4-2-1-3-5-16/h1-12,15H,14H2,(H,26,28)(H,29,30)
InChIKeyDLQOSCAVOFILGH-UHFFFAOYSA-N
XLogP4.13
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid (CID 58437396) is 4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12.
What is the InChIKey of 4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid?
The InChIKey is DLQOSCAVOFILGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c25-13-19-15-27(20-9-6-17(7-10-20)24(29)30)22-11-8-18(12-21(19)22)23(28)26-14-16-4-2-1-3-5-16/h1-12,15H,14H2,(H,26,28)(H,29,30).
What are the key properties of 4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid?
4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid has a molecular weight of 395.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid is sourced from PubChem (CID 58437396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).