1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea

C27H32N8O2 — CID 59430487

About 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea

1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea (PubChem CID 59430487) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
• PubChem CID: 59430487
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
• SMILES: N#Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OCCC3NNNN3)ccc12
• InChI: InChI=1S/C27H32N8O2/c28-16-23-22-12-11-21(37-14-13-25-31-33-34-32-25)15-24(22)35(20-5-2-6-20)26(23)17-7-9-19(10-8-17)30-27(36)29-18-3-1-4-18/h7-12,15,18,20,25,31-34H,1-6,13-14H2,(H2,29,30,36)
• InChIKey: TVWSTJPULXJNKI-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 127.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?

The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea (CID 59430487) is 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea.

What is the SMILES notation for 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?

The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea is N#Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OCCC3NNNN3)ccc12.

What is the InChIKey of 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?

The InChIKey is TVWSTJPULXJNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c28-16-23-22-12-11-21(37-14-13-25-31-33-34-32-25)15-24(22)35(20-5-2-6-20)26(23)17-7-9-19(10-8-17)30-27(36)29-18-3-1-4-18/h7-12,15,18,20,25,31-34H,1-6,13-14H2,(H2,29,30,36).

What are the key properties of 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?

1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea has a molecular weight of 500.61 g/mol, XLogP of 3.79, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea is sourced from PubChem (CID 59430487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).