1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea

C31H29FN4O3 — CID 59425909

About 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea

1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea (PubChem CID 59425909) has the molecular formula C31H29FN4O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
• PubChem CID: 59425909
• Molecular Formula: C31H29FN4O3
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.22
• IUPAC Name: 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
• SMILES: CC(NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOC4)cc3n2C2CC2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C31H29FN4O3/c1-19(20-2-6-22(32)7-3-20)34-31(37)35-23-8-4-21(5-9-23)30-28(17-33)27-13-12-25(39-26-14-15-38-18-26)16-29(27)36(30)24-10-11-24/h2-9,12-13,16,19,24,26H,10-11,14-15,18H2,1H3,(H2,34,35,37)
• InChIKey: OUFQSXWYQRFCLE-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 88.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?

The IUPAC name of 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea (CID 59425909) is 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea.

What is the SMILES notation for 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?

The canonical SMILES for 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea is CC(NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOC4)cc3n2C2CC2)cc1)c1ccc(F)cc1.

What is the InChIKey of 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?

The InChIKey is OUFQSXWYQRFCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3/c1-19(20-2-6-22(32)7-3-20)34-31(37)35-23-8-4-21(5-9-23)30-28(17-33)27-13-12-25(39-26-14-15-38-18-26)16-29(27)36(30)24-10-11-24/h2-9,12-13,16,19,24,26H,10-11,14-15,18H2,1H3,(H2,34,35,37).

What are the key properties of 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?

1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea has a molecular weight of 524.60 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 59425909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).