4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile

C31H38ClN5OS — CID 73051537

About 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile

4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile (PubChem CID 73051537) has the molecular formula C31H38ClN5OS and a molecular weight of 564.20 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 73051537
• Molecular Formula: C31H38ClN5OS
• Molecular Weight: 564.20 g/mol
• Exact Mass: 563.25
• IUPAC Name: 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile
• SMILES: CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nc(C(C)(C)C)c(C#N)s1)c1c(O)ccc(Cl)c12
• InChI: InChI=1S/C31H38ClN5OS/c1-29(2,3)18-36-15-13-31(14-16-36)19-37(26-23(38)12-11-20(32)25(26)31)22-10-8-7-9-21(22)34-28-35-27(30(4,5)6)24(17-33)39-28/h7-12,38H,13-16,18-19H2,1-6H3,(H,34,35)
• InChIKey: LTBLBFXAYYLAFX-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 75.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.20
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile (CID 73051537) is 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nc(C(C)(C)C)c(C#N)s1)c1c(O)ccc(Cl)c12.

What is the InChIKey of 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile?

The InChIKey is LTBLBFXAYYLAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5OS/c1-29(2,3)18-36-15-13-31(14-16-36)19-37(26-23(38)12-11-20(32)25(26)31)22-10-8-7-9-21(22)34-28-35-27(30(4,5)6)24(17-33)39-28/h7-12,38H,13-16,18-19H2,1-6H3,(H,34,35).

What are the key properties of 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile?

4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile has a molecular weight of 564.20 g/mol, XLogP of 7.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 73051537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).