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

C33H28Cl2FN3O2S — CID 123805232

IUPAC1-(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
SMILESCC1(C)CN(c2ccccc2NC(=O)NC2=CCCc3ccc(Cl)cc3S2)c2c(O)cc(F)c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C33H28Cl2FN3O2S/c1-33(2)18-39(31-26(40)17-23(36)29(30(31)33)20-11-13-21(34)14-12-20)25-8-4-3-7-24(25)37-32(41)38-28-9-5-6-19-10-15-22(35)16-27(19)42-28/h3-4,7-17,40H,5-6,18H2,1-2H3,(H2,37,38,41)
InChIKeyXBLDNFUUFKROCJ-UHFFFAOYSA-N
MW620.58 g/mol
LogP9.64
Rot. Bonds4

About 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

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 (PubChem CID 123805232) has the molecular formula C33H28Cl2FN3O2S and a molecular weight of 620.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID123805232
Molecular FormulaC33H28Cl2FN3O2S
Molecular Weight620.58 g/mol
Exact Mass619.13
IUPAC Name1-(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
SMILESCC1(C)CN(c2ccccc2NC(=O)NC2=CCCc3ccc(Cl)cc3S2)c2c(O)cc(F)c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C33H28Cl2FN3O2S/c1-33(2)18-39(31-26(40)17-23(36)29(30(31)33)20-11-13-21(34)14-12-20)25-8-4-3-7-24(25)37-32(41)38-28-9-5-6-19-10-15-22(35)16-27(19)42-28/h3-4,7-17,40H,5-6,18H2,1-2H3,(H2,37,38,41)
InChIKeyXBLDNFUUFKROCJ-UHFFFAOYSA-N
XLogP9.64
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.58
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(methylcarbamothioyl)urea
CID 144565731
1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea
CID 123517639
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-(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-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea
CID 118130595
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
1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118130556
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-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea
CID 90034692
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
1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 136970161
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CN(c2ccccc2NC(=O)NC2=CCCc3ccc(Cl)cc3S2)c2c(O)cc(F)c(-c3ccc(Cl)cc3)c21.
What is the InChIKey of 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?
The InChIKey is XBLDNFUUFKROCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2FN3O2S/c1-33(2)18-39(31-26(40)17-23(36)29(30(31)33)20-11-13-21(34)14-12-20)25-8-4-3-7-24(25)37-32(41)38-28-9-5-6-19-10-15-22(35)16-27(19)42-28/h3-4,7-17,40H,5-6,18H2,1-2H3,(H2,37,38,41).
What are the key properties of 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?
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 has a molecular weight of 620.58 g/mol, XLogP of 9.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123805232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).