4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol

C31H32Cl2FN5OS — CID 73051232

About 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol

4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol (PubChem CID 73051232) has the molecular formula C31H32Cl2FN5OS and a molecular weight of 612.60 g/mol. Its IUPAC name is 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol.

Molecular Properties

• Compound Name: 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol
• PubChem CID: 73051232
• Molecular Formula: C31H32Cl2FN5OS
• Molecular Weight: 612.60 g/mol
• Exact Mass: 611.17
• IUPAC Name: 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol
• SMILES: CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3cc(F)ccc3Cl)s1)c1c(O)ccc(Cl)c12
• InChI: InChI=1S/C31H32Cl2FN5OS/c1-30(2,3)17-38-14-12-31(13-15-38)18-39(27-25(40)11-10-22(33)26(27)31)24-7-5-4-6-23(24)35-29-37-36-28(41-29)20-16-19(34)8-9-21(20)32/h4-11,16,40H,12-15,17-18H2,1-3H3,(H,35,37)
• InChIKey: UDXRQGAUQLCTFA-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.60
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol?

The IUPAC name of 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol (CID 73051232) is 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol.

What is the SMILES notation for 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol?

The canonical SMILES for 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3cc(F)ccc3Cl)s1)c1c(O)ccc(Cl)c12.

What is the InChIKey of 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol?

The InChIKey is UDXRQGAUQLCTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2FN5OS/c1-30(2,3)17-38-14-12-31(13-15-38)18-39(27-25(40)11-10-22(33)26(27)31)24-7-5-4-6-23(24)35-29-37-36-28(41-29)20-16-19(34)8-9-21(20)32/h4-11,16,40H,12-15,17-18H2,1-3H3,(H,35,37).

What are the key properties of 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol?

4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol has a molecular weight of 612.60 g/mol, XLogP of 8.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol is sourced from PubChem (CID 73051232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).