1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea

C24H20BrFN4O2S — CID 73052025

IUPAC1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)ccc(Br)c21
InChIInChI=1S/C24H20BrFN4O2S/c1-24(2)12-30(21-18(31)10-8-14(25)20(21)24)17-6-4-3-5-15(17)27-22(32)29-23-28-16-9-7-13(26)11-19(16)33-23/h3-11,31H,12H2,1-2H3,(H2,27,28,29,32)
InChIKeyIKHSVDHOHBPSGQ-UHFFFAOYSA-N
MW527.42 g/mol
LogP6.98
Rot. Bonds3

About 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea

1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea (PubChem CID 73052025) has the molecular formula C24H20BrFN4O2S and a molecular weight of 527.42 g/mol. Its IUPAC name is 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
PubChem CID73052025
Molecular FormulaC24H20BrFN4O2S
Molecular Weight527.42 g/mol
Exact Mass526.05
IUPAC Name1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)ccc(Br)c21
InChIInChI=1S/C24H20BrFN4O2S/c1-24(2)12-30(21-18(31)10-8-14(25)20(21)24)17-6-4-3-5-15(17)27-22(32)29-23-28-16-9-7-13(26)11-19(16)33-23/h3-11,31H,12H2,1-2H3,(H2,27,28,29,32)
InChIKeyIKHSVDHOHBPSGQ-UHFFFAOYSA-N
XLogP6.98
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 90643797
1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 73052822
1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 73052823
1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 90062910
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[4-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
CID 90062915
1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 90062929
1-[2-[4-(4-chlorophenyl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 90062953
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 90062988
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
CID 90063036
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
CID 90063065
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
CID 90063066
1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
CID 118130561

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea (CID 73052025) is 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea is CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)ccc(Br)c21.
What is the InChIKey of 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?
The InChIKey is IKHSVDHOHBPSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN4O2S/c1-24(2)12-30(21-18(31)10-8-14(25)20(21)24)17-6-4-3-5-15(17)27-22(32)29-23-28-16-9-7-13(26)11-19(16)33-23/h3-11,31H,12H2,1-2H3,(H2,27,28,29,32).
What are the key properties of 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?
1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea has a molecular weight of 527.42 g/mol, XLogP of 6.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 73052025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).