1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea

C31H29F4N3O2S — CID 123247883

IUPAC1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea
SMILESCC1=C(C(F)(F)F)SC=C(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)CC1
InChIInChI=1S/C31H29F4N3O2S/c1-18-8-13-21(16-41-28(18)31(33,34)35)36-29(40)37-23-6-4-5-7-24(23)38-17-30(2,3)26-22(14-15-25(39)27(26)38)19-9-11-20(32)12-10-19/h4-7,9-12,14-16,39H,8,13,17H2,1-3H3,(H2,36,37,40)
InChIKeyKLGYSJMCYSFLIN-UHFFFAOYSA-N
MW583.65 g/mol
LogP8.95
Rot. Bonds4

About 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea

1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea (PubChem CID 123247883) has the molecular formula C31H29F4N3O2S and a molecular weight of 583.65 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea
PubChem CID123247883
Molecular FormulaC31H29F4N3O2S
Molecular Weight583.65 g/mol
Exact Mass583.19
IUPAC Name1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea
SMILESCC1=C(C(F)(F)F)SC=C(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)CC1
InChIInChI=1S/C31H29F4N3O2S/c1-18-8-13-21(16-41-28(18)31(33,34)35)36-29(40)37-23-6-4-5-7-24(23)38-17-30(2,3)26-22(14-15-25(39)27(26)38)19-9-11-20(32)12-10-19/h4-7,9-12,14-16,39H,8,13,17H2,1-3H3,(H2,36,37,40)
InChIKeyKLGYSJMCYSFLIN-UHFFFAOYSA-N
XLogP8.95
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea with MolForge

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Related Compounds

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-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea
CID 90034750
1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea
CID 123517639
1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea
CID 90034692
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 136970184
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea
CID 136970162
1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)urea
CID 122518223
1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)urea
CID 122518219
1-(8-chloro-4,5-dihydro-1-benzothiepin-2-yl)-3-[2-[4-(4-chlorophenyl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 123805232
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea
CID 136612403
1-[2-[1'-(2,2-dimethylpropyl)-5-fluoro-4-(4-fluorophenyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118130678
1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 144565826

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea?
The IUPAC name of 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea (CID 123247883) is 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea.
What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea?
The canonical SMILES for 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea is CC1=C(C(F)(F)F)SC=C(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)CC1.
What is the InChIKey of 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea?
The InChIKey is KLGYSJMCYSFLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N3O2S/c1-18-8-13-21(16-41-28(18)31(33,34)35)36-29(40)37-23-6-4-5-7-24(23)38-17-30(2,3)26-22(14-15-25(39)27(26)38)19-9-11-20(32)12-10-19/h4-7,9-12,14-16,39H,8,13,17H2,1-3H3,(H2,36,37,40).
What are the key properties of 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea?
1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea has a molecular weight of 583.65 g/mol, XLogP of 8.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[6-methyl-7-(trifluoromethyl)-4,5-dihydrothiepin-3-yl]urea is sourced from PubChem (CID 123247883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).