1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea

C34H42F2N4O2 — CID 73052979

About 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea

1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea (PubChem CID 73052979) has the molecular formula C34H42F2N4O2 and a molecular weight of 576.73 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
• PubChem CID: 73052979
• Molecular Formula: C34H42F2N4O2
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.33
• IUPAC Name: 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
• SMILES: CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(C)(C)C)cc1)c1c(O)cc(F)c(F)c12
• InChI: InChI=1S/C34H42F2N4O2/c1-32(2,3)20-39-17-15-34(16-18-39)21-40(30-27(41)19-24(35)29(36)28(30)34)26-10-8-7-9-25(26)38-31(42)37-23-13-11-22(12-14-23)33(4,5)6/h7-14,19,41H,15-18,20-21H2,1-6H3,(H2,37,38,42)
• InChIKey: MYCONENTZQAXFT-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?

The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea (CID 73052979) is 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea.

What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?

The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(C)(C)C)cc1)c1c(O)cc(F)c(F)c12.

What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?

The InChIKey is MYCONENTZQAXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2N4O2/c1-32(2,3)20-39-17-15-34(16-18-39)21-40(30-27(41)19-24(35)29(36)28(30)34)26-10-8-7-9-25(26)38-31(42)37-23-13-11-22(12-14-23)33(4,5)6/h7-14,19,41H,15-18,20-21H2,1-6H3,(H2,37,38,42).

What are the key properties of 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?

1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea has a molecular weight of 576.73 g/mol, XLogP of 8.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4,5-difluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea is sourced from PubChem (CID 73052979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).