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

C32H35ClN4OS — CID 90656742

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

4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(5-phenyl-1,3-thiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol (PubChem CID 90656742) has the molecular formula C32H35ClN4OS and a molecular weight of 559.18 g/mol. Its IUPAC name is 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(5-phenyl-1,3-thiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol.

Molecular Properties

• Compound Name: 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(5-phenyl-1,3-thiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol
• PubChem CID: 90656742
• Molecular Formula: C32H35ClN4OS
• Molecular Weight: 559.18 g/mol
• Exact Mass: 558.22
• IUPAC Name: 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(5-phenyl-1,3-thiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol
• SMILES: CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1ncc(-c3ccccc3)s1)c1c(O)ccc(Cl)c12
• InChI: InChI=1S/C32H35ClN4OS/c1-31(2,3)20-36-17-15-32(16-18-36)21-37(29-26(38)14-13-23(33)28(29)32)25-12-8-7-11-24(25)35-30-34-19-27(39-30)22-9-5-4-6-10-22/h4-14,19,38H,15-18,20-21H2,1-3H3,(H,34,35)
• InChIKey: VFGVHTJXHWDHSW-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 51.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.18
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(5-phenyl-1,3-thiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol (CID 90656742) is 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(5-phenyl-1,3-thiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol.

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

The canonical SMILES for 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(5-phenyl-1,3-thiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1ncc(-c3ccccc3)s1)c1c(O)ccc(Cl)c12.

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

The InChIKey is VFGVHTJXHWDHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4OS/c1-31(2,3)20-36-17-15-32(16-18-36)21-37(29-26(38)14-13-23(33)28(29)32)25-12-8-7-11-24(25)35-30-34-19-27(39-30)22-9-5-4-6-10-22/h4-14,19,38H,15-18,20-21H2,1-3H3,(H,34,35).

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

4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(5-phenyl-1,3-thiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol has a molecular weight of 559.18 g/mol, XLogP of 8.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(5-phenyl-1,3-thiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol is sourced from PubChem (CID 90656742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).