1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C30H33F3N4O2 — CID 11706525

IUPAC1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIInChI=1S/C30H33F3N4O2/c1-21(2)19-36-17-15-29(16-18-36)20-37(26-9-5-3-7-24(26)29)27-10-6-4-8-25(27)35-28(38)34-22-11-13-23(14-12-22)39-30(31,32)33/h3-14,21H,15-20H2,1-2H3,(H2,34,35,38)
InChIKeyQPIGOGMYJFRVEW-UHFFFAOYSA-N
MW538.61 g/mol
LogP7.37
Rot. Bonds6

About 1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11706525) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11706525
Molecular FormulaC30H33F3N4O2
Molecular Weight538.61 g/mol
Exact Mass538.26
IUPAC Name1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIInChI=1S/C30H33F3N4O2/c1-21(2)19-36-17-15-29(16-18-36)20-37(26-9-5-3-7-24(26)29)27-10-6-4-8-25(27)35-28(38)34-22-11-13-23(14-12-22)39-30(31,32)33/h3-14,21H,15-20H2,1-2H3,(H2,34,35,38)
InChIKeyQPIGOGMYJFRVEW-UHFFFAOYSA-N
XLogP7.37
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11706525) is 1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12.
What is the InChIKey of 1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is QPIGOGMYJFRVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c1-21(2)19-36-17-15-29(16-18-36)20-37(26-9-5-3-7-24(26)29)27-10-6-4-8-25(27)35-28(38)34-22-11-13-23(14-12-22)39-30(31,32)33/h3-14,21H,15-20H2,1-2H3,(H2,34,35,38).
What are the key properties of 1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 538.61 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11706525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).