1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea

C32H36FN5O3S — CID 118130561

About 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea

1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea (PubChem CID 118130561) has the molecular formula C32H36FN5O3S and a molecular weight of 589.74 g/mol. Its IUPAC name is 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
• PubChem CID: 118130561
• Molecular Formula: C32H36FN5O3S
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.25
• IUPAC Name: 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
• SMILES: COc1ccc2nc(NC(=O)Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(F)ccc(O)c43)sc2c1
• InChI: InChI=1S/C32H36FN5O3S/c1-31(2,3)18-37-15-13-32(14-16-37)19-38(28-25(39)12-10-21(33)27(28)32)24-8-6-5-7-22(24)34-29(40)36-30-35-23-11-9-20(41-4)17-26(23)42-30/h5-12,17,39H,13-16,18-19H2,1-4H3,(H2,34,35,36,40)
• InChIKey: WPCZNZUAGNYTER-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 89.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea?

The IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea (CID 118130561) is 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea.

What is the SMILES notation for 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea?

The canonical SMILES for 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea is COc1ccc2nc(NC(=O)Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(F)ccc(O)c43)sc2c1.

What is the InChIKey of 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea?

The InChIKey is WPCZNZUAGNYTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3S/c1-31(2,3)18-37-15-13-32(14-16-37)19-38(28-25(39)12-10-21(33)27(28)32)24-8-6-5-7-22(24)34-29(40)36-30-35-23-11-9-20(41-4)17-26(23)42-30/h5-12,17,39H,13-16,18-19H2,1-4H3,(H2,34,35,36,40).

What are the key properties of 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea?

1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea has a molecular weight of 589.74 g/mol, XLogP of 7.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 118130561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).