1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C35H34F4N4O4 — CID 90063002

About 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90063002) has the molecular formula C35H34F4N4O4 and a molecular weight of 650.67 g/mol. Its IUPAC name is 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 90063002
• Molecular Formula: C35H34F4N4O4
• Molecular Weight: 650.67 g/mol
• Exact Mass: 650.25
• IUPAC Name: 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3cccc(CN4CCOCC4)c3)c21
• InChI: InChI=1S/C35H34F4N4O4/c1-34(2)21-43(28-9-4-3-8-27(28)41-33(45)40-24-10-12-25(13-11-24)47-35(37,38)39)32-29(44)19-26(36)30(31(32)34)23-7-5-6-22(18-23)20-42-14-16-46-17-15-42/h3-13,18-19,44H,14-17,20-21H2,1-2H3,(H2,40,41,45)
• InChIKey: DHANENZIXGVYSF-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 86.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.67
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90063002) is 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3cccc(CN4CCOCC4)c3)c21.

What is the InChIKey of 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is DHANENZIXGVYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F4N4O4/c1-34(2)21-43(28-9-4-3-8-27(28)41-33(45)40-24-10-12-25(13-11-24)47-35(37,38)39)32-29(44)19-26(36)30(31(32)34)23-7-5-6-22(18-23)20-42-14-16-46-17-15-42/h3-13,18-19,44H,14-17,20-21H2,1-2H3,(H2,40,41,45).

What are the key properties of 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 650.67 g/mol, XLogP of 8.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90063002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).