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

C30H23ClF2N4O2S — CID 90062953

IUPAC1-[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
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)cc(F)c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C30H23ClF2N4O2S/c1-30(2)15-37(27-23(38)14-19(33)25(26(27)30)16-7-9-17(31)10-8-16)22-6-4-3-5-20(22)34-28(39)36-29-35-21-12-11-18(32)13-24(21)40-29/h3-14,38H,15H2,1-2H3,(H2,34,35,36,39)
InChIKeyDXKAFAKHPYYOCM-UHFFFAOYSA-N
MW577.06 g/mol
LogP8.67
Rot. Bonds4

About 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

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 (PubChem CID 90062953) has the molecular formula C30H23ClF2N4O2S and a molecular weight of 577.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90062953
Molecular FormulaC30H23ClF2N4O2S
Molecular Weight577.06 g/mol
Exact Mass576.12
IUPAC Name1-[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
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)cc(F)c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C30H23ClF2N4O2S/c1-30(2)15-37(27-23(38)14-19(33)25(26(27)30)16-7-9-17(31)10-8-16)22-6-4-3-5-20(22)34-28(39)36-29-35-21-12-11-18(32)13-24(21)40-29/h3-14,38H,15H2,1-2H3,(H2,34,35,36,39)
InChIKeyDXKAFAKHPYYOCM-UHFFFAOYSA-N
XLogP8.67
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.06
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 60150614
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 90062986
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-5-fluoro-4-(4-fluorophenyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 90078535
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 90643796
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-chloro-1,3-thiazol-4-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 118365947
1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea
CID 118365999
1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 118707544
1-[2-[4-(4-chlorophenyl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 90063100
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)cc(F)c(-c3ccc(Cl)cc3)c21.
What is the InChIKey of 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?
The InChIKey is DXKAFAKHPYYOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N4O2S/c1-30(2)15-37(27-23(38)14-19(33)25(26(27)30)16-7-9-17(31)10-8-16)22-6-4-3-5-20(22)34-28(39)36-29-35-21-12-11-18(32)13-24(21)40-29/h3-14,38H,15H2,1-2H3,(H2,34,35,36,39).
What are the key properties of 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?
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 has a molecular weight of 577.06 g/mol, XLogP of 8.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90062953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).