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

C27H27F3N4O2 — CID 11620229

IUPAC1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIInChI=1S/C27H27F3N4O2/c1-33-16-14-26(15-17-33)18-34(23-8-4-2-6-21(23)26)24-9-5-3-7-22(24)32-25(35)31-19-10-12-20(13-11-19)36-27(28,29)30/h2-13H,14-18H2,1H3,(H2,31,32,35)
InChIKeyDYZFBGGEUZZMBC-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.34
Rot. Bonds4

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

1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11620229) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11620229
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIInChI=1S/C27H27F3N4O2/c1-33-16-14-26(15-17-33)18-34(23-8-4-2-6-21(23)26)24-9-5-3-7-22(24)32-25(35)31-19-10-12-20(13-11-19)36-27(28,29)30/h2-13H,14-18H2,1H3,(H2,31,32,35)
InChIKeyDYZFBGGEUZZMBC-UHFFFAOYSA-N
XLogP6.34
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11620229) is 1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12.
What is the InChIKey of 1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is DYZFBGGEUZZMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-33-16-14-26(15-17-33)18-34(23-8-4-2-6-21(23)26)24-9-5-3-7-22(24)32-25(35)31-19-10-12-20(13-11-19)36-27(28,29)30/h2-13H,14-18H2,1H3,(H2,31,32,35).
What are the key properties of 1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 496.53 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11620229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).