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

C31H37FN4O2 — CID 122518219

IUPAC1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c(F)ccc(O)c32)cc1
InChIInChI=1S/C31H37FN4O2/c1-21-9-11-22(12-10-21)33-29(38)34-24-7-5-6-8-25(24)36-20-31(27-23(32)13-14-26(37)28(27)36)15-17-35(18-16-31)19-30(2,3)4/h5-14,37H,15-20H2,1-4H3,(H2,33,34,38)
InChIKeyHORQQGQFRGAVOB-UHFFFAOYSA-N
MW516.66 g/mol
LogP7.02
Rot. Bonds4

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

1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 122518219) has the molecular formula C31H37FN4O2 and a molecular weight of 516.66 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-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)urea
PubChem CID122518219
Molecular FormulaC31H37FN4O2
Molecular Weight516.66 g/mol
Exact Mass516.29
IUPAC Name1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c(F)ccc(O)c32)cc1
InChIInChI=1S/C31H37FN4O2/c1-21-9-11-22(12-10-21)33-29(38)34-24-7-5-6-8-25(24)36-20-31(27-23(32)13-14-26(37)28(27)36)15-17-35(18-16-31)19-30(2,3)4/h5-14,37H,15-20H2,1-4H3,(H2,33,34,38)
InChIKeyHORQQGQFRGAVOB-UHFFFAOYSA-N
XLogP7.02
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-methylphenyl)urea?
The IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)urea (CID 122518219) is 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)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-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c(F)ccc(O)c32)cc1.
What is the InChIKey of 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)urea?
The InChIKey is HORQQGQFRGAVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O2/c1-21-9-11-22(12-10-21)33-29(38)34-24-7-5-6-8-25(24)36-20-31(27-23(32)13-14-26(37)28(27)36)15-17-35(18-16-31)19-30(2,3)4/h5-14,37H,15-20H2,1-4H3,(H2,33,34,38).
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-(4-methylphenyl)urea?
1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 516.66 g/mol, XLogP of 7.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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-(4-methylphenyl)urea is sourced from PubChem (CID 122518219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).