1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea

C29H34N4O4S — CID 59425044

About 1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea

1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 59425044) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
• PubChem CID: 59425044
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: 1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCS(=O)C4CCOC4)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C29H34N4O4S/c1-19(2)31-29(34)32-21-8-6-20(7-9-21)28-26(17-30)25-11-10-23(16-27(25)33(28)22-4-3-5-22)37-14-15-38(35)24-12-13-36-18-24/h6-11,16,19,22,24H,3-5,12-15,18H2,1-2H3,(H2,31,32,34)
• InChIKey: VKQGNNQCQTXDGE-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 105.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea (CID 59425044) is 1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea.

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

The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCS(=O)C4CCOC4)cc3n2C2CCC2)cc1.

What is the InChIKey of 1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea?

The InChIKey is VKQGNNQCQTXDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-19(2)31-29(34)32-21-8-6-20(7-9-21)28-26(17-30)25-11-10-23(16-27(25)33(28)22-4-3-5-22)37-14-15-38(35)24-12-13-36-18-24/h6-11,16,19,22,24H,3-5,12-15,18H2,1-2H3,(H2,31,32,34).

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

1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 534.68 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-1-cyclobutyl-6-[2-(oxolan-3-ylsulfinyl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 59425044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).