1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea

C27H31Cl2N5O2S — CID 90643798

About 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea (PubChem CID 90643798) has the molecular formula C27H31Cl2N5O2S and a molecular weight of 560.55 g/mol. Its IUPAC name is 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-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-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea
• PubChem CID: 90643798
• Molecular Formula: C27H31Cl2N5O2S
• Molecular Weight: 560.55 g/mol
• Exact Mass: 559.16
• IUPAC Name: 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-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)ccc(Cl)c12
• InChI: InChI=1S/C27H31Cl2N5O2S/c1-26(2,3)15-33-12-10-27(11-13-33)16-34(23-20(35)9-8-17(28)22(23)27)19-7-5-4-6-18(19)30-25(36)32-21-14-37-24(29)31-21/h4-9,14,35H,10-13,15-16H2,1-3H3,(H2,30,32,36)
• InChIKey: RPDNRVUBIPFLJN-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 80.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-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-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea (CID 90643798) is 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-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-chloro-1'-(2,2-dimethylpropyl)-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-chloro-1'-(2,2-dimethylpropyl)-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)ccc(Cl)c12.

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

The InChIKey is RPDNRVUBIPFLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O2S/c1-26(2,3)15-33-12-10-27(11-13-33)16-34(23-20(35)9-8-17(28)22(23)27)19-7-5-4-6-18(19)30-25(36)32-21-14-37-24(29)31-21/h4-9,14,35H,10-13,15-16H2,1-3H3,(H2,30,32,36).

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

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea has a molecular weight of 560.55 g/mol, XLogP of 7.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 90643798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).