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

C22H21F3N4O2S — CID 90063062

IUPAC1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea
SMILESCc1nc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(C(F)(F)F)ccc(O)c32)cs1
InChIInChI=1S/C22H21F3N4O2S/c1-12-26-17(10-32-12)28-20(31)27-14-6-4-5-7-15(14)29-11-21(2,3)18-13(22(23,24)25)8-9-16(30)19(18)29/h4-10,30H,11H2,1-3H3,(H2,27,28,31)
InChIKeyCFSFQIJRKIOXGN-UHFFFAOYSA-N
MW462.50 g/mol
LogP6.25
Rot. Bonds3

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

1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea (PubChem CID 90063062) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea
PubChem CID90063062
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea
SMILESCc1nc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(C(F)(F)F)ccc(O)c32)cs1
InChIInChI=1S/C22H21F3N4O2S/c1-12-26-17(10-32-12)28-20(31)27-14-6-4-5-7-15(14)29-11-21(2,3)18-13(22(23,24)25)8-9-16(30)19(18)29/h4-10,30H,11H2,1-3H3,(H2,27,28,31)
InChIKeyCFSFQIJRKIOXGN-UHFFFAOYSA-N
XLogP6.25
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea (CID 90063062) is 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea is Cc1nc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(C(F)(F)F)ccc(O)c32)cs1.
What is the InChIKey of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea?
The InChIKey is CFSFQIJRKIOXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-12-26-17(10-32-12)28-20(31)27-14-6-4-5-7-15(14)29-11-21(2,3)18-13(22(23,24)25)8-9-16(30)19(18)29/h4-10,30H,11H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea?
1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea has a molecular weight of 462.50 g/mol, XLogP of 6.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 90063062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).