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

C31H34ClF3N4O2 — CID 90643799

IUPAC1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1)c1c(O)ccc(Cl)c12
InChIInChI=1S/C31H34ClF3N4O2/c1-29(2,3)18-38-16-14-30(15-17-38)19-39(27-25(40)13-12-22(32)26(27)30)24-7-5-4-6-23(24)37-28(41)36-21-10-8-20(9-11-21)31(33,34)35/h4-13,40H,14-19H2,1-3H3,(H2,36,37,41)
InChIKeyKGCGMKGXHWLEDH-UHFFFAOYSA-N
MW587.09 g/mol
LogP8.24
Rot. Bonds4

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

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90643799) has the molecular formula C31H34ClF3N4O2 and a molecular weight of 587.09 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-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90643799
Molecular FormulaC31H34ClF3N4O2
Molecular Weight587.09 g/mol
Exact Mass586.23
IUPAC Name1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1)c1c(O)ccc(Cl)c12
InChIInChI=1S/C31H34ClF3N4O2/c1-29(2,3)18-38-16-14-30(15-17-38)19-39(27-25(40)13-12-22(32)26(27)30)24-7-5-4-6-23(24)37-28(41)36-21-10-8-20(9-11-21)31(33,34)35/h4-13,40H,14-19H2,1-3H3,(H2,36,37,41)
InChIKeyKGCGMKGXHWLEDH-UHFFFAOYSA-N
XLogP8.24
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.09
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 73052662
1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 73052824
1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90643800
1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118365906
1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90063075
1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 73050931
1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 73050932
1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
CID 73052026
1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea
CID 73052028
1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 73052821
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
1-(2,4-difluorophenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 73053127

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-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 90643799) is 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1)c1c(O)ccc(Cl)c12.
What is the InChIKey of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is KGCGMKGXHWLEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N4O2/c1-29(2,3)18-38-16-14-30(15-17-38)19-39(27-25(40)13-12-22(32)26(27)30)24-7-5-4-6-23(24)37-28(41)36-21-10-8-20(9-11-21)31(33,34)35/h4-13,40H,14-19H2,1-3H3,(H2,36,37,41).
What are the key properties of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 587.09 g/mol, XLogP of 8.24, 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-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90643799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).