1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea

C32H35ClFN5O2S — CID 122518244

About 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea (PubChem CID 122518244) has the molecular formula C32H35ClFN5O2S and a molecular weight of 608.18 g/mol. Its IUPAC name is 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
• PubChem CID: 122518244
• Molecular Formula: C32H35ClFN5O2S
• Molecular Weight: 608.18 g/mol
• Exact Mass: 607.22
• IUPAC Name: 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
• SMILES: Cc1ccc2nc(NC(=O)Nc3cc(F)ccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(Cl)ccc(O)c43)sc2c1
• InChI: InChI=1S/C32H35ClFN5O2S/c1-19-5-8-22-26(15-19)42-30(36-22)37-29(41)35-23-16-20(34)6-9-24(23)39-18-32(27-21(33)7-10-25(40)28(27)39)11-13-38(14-12-32)17-31(2,3)4/h5-10,15-16,40H,11-14,17-18H2,1-4H3,(H2,35,36,37,41)
• InChIKey: DMJKKFSTUBLFNB-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 80.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.18
LogP ≤ 5	8.28
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]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?

The IUPAC name of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea (CID 122518244) is 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-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]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?

The canonical SMILES for 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea is Cc1ccc2nc(NC(=O)Nc3cc(F)ccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(Cl)ccc(O)c43)sc2c1.

What is the InChIKey of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?

The InChIKey is DMJKKFSTUBLFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O2S/c1-19-5-8-22-26(15-19)42-30(36-22)37-29(41)35-23-16-20(34)6-9-24(23)39-18-32(27-21(33)7-10-25(40)28(27)39)11-13-38(14-12-32)17-31(2,3)4/h5-10,15-16,40H,11-14,17-18H2,1-4H3,(H2,35,36,37,41).

What are the key properties of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 608.18 g/mol, XLogP of 8.28, 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]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 122518244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).