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

C31H36ClFN4O2 — CID 118130528

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

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 118130528) has the molecular formula C31H36ClFN4O2 and a molecular weight of 551.11 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-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-fluoro-4-methylphenyl)urea
• PubChem CID: 118130528
• Molecular Formula: C31H36ClFN4O2
• Molecular Weight: 551.11 g/mol
• Exact Mass: 550.25
• IUPAC Name: 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-fluoro-4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c(Cl)ccc(O)c32)cc1F
• InChI: InChI=1S/C31H36ClFN4O2/c1-20-9-10-21(17-23(20)33)34-29(39)35-24-7-5-6-8-25(24)37-19-31(27-22(32)11-12-26(38)28(27)37)13-15-36(16-14-31)18-30(2,3)4/h5-12,17,38H,13-16,18-19H2,1-4H3,(H2,34,35,39)
• InChIKey: QVLFMJNUEFSQPN-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.11
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(3-fluoro-4-methylphenyl)urea?

The IUPAC name of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-fluoro-4-methylphenyl)urea (CID 118130528) is 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)urea?

The canonical SMILES for 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c(Cl)ccc(O)c32)cc1F.

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

The InChIKey is QVLFMJNUEFSQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN4O2/c1-20-9-10-21(17-23(20)33)34-29(39)35-24-7-5-6-8-25(24)37-19-31(27-22(32)11-12-26(38)28(27)37)13-15-36(16-14-31)18-30(2,3)4/h5-12,17,38H,13-16,18-19H2,1-4H3,(H2,34,35,39).

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-(3-fluoro-4-methylphenyl)urea?

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 551.11 g/mol, XLogP of 7.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 118130528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).