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

C33H34Cl2FN5O2S — CID 118130595

About 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

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 (PubChem CID 118130595) has the molecular formula C33H34Cl2FN5O2S and a molecular weight of 654.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118130595
• Molecular Formula: C33H34Cl2FN5O2S
• Molecular Weight: 654.64 g/mol
• Exact Mass: 653.18
• IUPAC Name: 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
• SMILES: CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1csc(Cl)n1)c1c(O)cc(F)c(-c3ccc(Cl)cc3)c12
• InChI: InChI=1S/C33H34Cl2FN5O2S/c1-32(2,3)18-40-14-12-33(13-15-40)19-41(24-7-5-4-6-23(24)37-31(43)39-26-17-44-30(35)38-26)29-25(42)16-22(36)27(28(29)33)20-8-10-21(34)11-9-20/h4-11,16-17,42H,12-15,18-19H2,1-3H3,(H2,37,39,43)
• InChIKey: NOIMYTJDHTYZFA-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 80.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1csc(Cl)n1)c1c(O)cc(F)c(-c3ccc(Cl)cc3)c12.

What is the InChIKey of 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?

The InChIKey is NOIMYTJDHTYZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2FN5O2S/c1-32(2,3)18-40-14-12-33(13-15-40)19-41(24-7-5-4-6-23(24)37-31(43)39-26-17-44-30(35)38-26)29-25(42)16-22(36)27(28(29)33)20-8-10-21(34)11-9-20/h4-11,16-17,42H,12-15,18-19H2,1-3H3,(H2,37,39,43).

What are the key properties of 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?

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 has a molecular weight of 654.64 g/mol, XLogP of 9.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118130595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).