2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

C30H26N6O4 — CID 69202383

About 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (PubChem CID 69202383) has the molecular formula C30H26N6O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
• PubChem CID: 69202383
• Molecular Formula: C30H26N6O4
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
• SMILES: CCn1cc(Cc2ccc(C(=O)NCc3ncn[nH]3)cc2-c2ccc(OC)cc2C(=O)O)c2ccc(C#N)cc21
• InChI: InChI=1S/C30H26N6O4/c1-3-36-16-21(23-8-4-18(14-31)10-27(23)36)11-19-5-6-20(29(37)32-15-28-33-17-34-35-28)12-25(19)24-9-7-22(40-2)13-26(24)30(38)39/h4-10,12-13,16-17H,3,11,15H2,1-2H3,(H,32,37)(H,38,39)(H,33,34,35)
• InChIKey: YCGDTAMJIPLNIJ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 145.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?

The IUPAC name of 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (CID 69202383) is 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?

The canonical SMILES for 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is CCn1cc(Cc2ccc(C(=O)NCc3ncn[nH]3)cc2-c2ccc(OC)cc2C(=O)O)c2ccc(C#N)cc21.

What is the InChIKey of 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?

The InChIKey is YCGDTAMJIPLNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O4/c1-3-36-16-21(23-8-4-18(14-31)10-27(23)36)11-19-5-6-20(29(37)32-15-28-33-17-34-35-28)12-25(19)24-9-7-22(40-2)13-26(24)30(38)39/h4-10,12-13,16-17H,3,11,15H2,1-2H3,(H,32,37)(H,38,39)(H,33,34,35).

What are the key properties of 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?

2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid has a molecular weight of 534.58 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 69202383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).