1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C30H29F3N4O3S — CID 90062934

About 1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90062934) has the molecular formula C30H29F3N4O3S and a molecular weight of 582.65 g/mol. Its IUPAC name is 1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 90062934
• Molecular Formula: C30H29F3N4O3S
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.19
• IUPAC Name: 1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: CC(C)c1nc(-c2ccc(O)c3c2C(C)(C)CN3c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)cs1
• InChI: InChI=1S/C30H29F3N4O3S/c1-17(2)27-35-22(15-41-27)20-13-14-24(38)26-25(20)29(3,4)16-37(26)23-8-6-5-7-21(23)36-28(39)34-18-9-11-19(12-10-18)40-30(31,32)33/h5-15,17,38H,16H2,1-4H3,(H2,34,36,39)
• InChIKey: PGFXIAUAHVUDNK-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90062934) is 1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

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

The canonical SMILES for 1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)c1nc(-c2ccc(O)c3c2C(C)(C)CN3c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)cs1.

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

The InChIKey is PGFXIAUAHVUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3S/c1-17(2)27-35-22(15-41-27)20-13-14-24(38)26-25(20)29(3,4)16-37(26)23-8-6-5-7-21(23)36-28(39)34-18-9-11-19(12-10-18)40-30(31,32)33/h5-15,17,38H,16H2,1-4H3,(H2,34,36,39).

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

1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 582.65 g/mol, XLogP of 8.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90062934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).