1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea

C28H31N7O2 — CID 25052173

About 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea

1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 25052173) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
• PubChem CID: 25052173
• Molecular Formula: C28H31N7O2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.25
• IUPAC Name: 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4cncn4)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C28H31N7O2/c1-19(2)32-28(36)33-21-9-7-20(8-10-21)27-25(16-29)24-12-11-23(15-26(24)35(27)22-5-3-6-22)37-14-4-13-34-18-30-17-31-34/h7-12,15,17-19,22H,3-6,13-14H2,1-2H3,(H2,32,33,36)
• InChIKey: XOJQTMSUKLZGOJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 109.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea (CID 25052173) is 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4cncn4)cc3n2C2CCC2)cc1.

What is the InChIKey of 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea?

The InChIKey is XOJQTMSUKLZGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-19(2)32-28(36)33-21-9-7-20(8-10-21)27-25(16-29)24-12-11-23(15-26(24)35(27)22-5-3-6-22)37-14-4-13-34-18-30-17-31-34/h7-12,15,17-19,22H,3-6,13-14H2,1-2H3,(H2,32,33,36).

What are the key properties of 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea?

1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 497.60 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 25052173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).