pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate

C26H25F2N3O4S — CID 170540808

IUPACpyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1cccnc1)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(C(F)F)cc1)c1ccccc12
InChIInChI=1S/C26H25F2N3O4S/c27-24(28)20-7-9-21(10-8-20)36(33,34)31-18-26(22-5-1-2-6-23(22)31)11-14-30(15-12-26)25(32)35-17-19-4-3-13-29-16-19/h1-10,13,16,24H,11-12,14-15,17-18H2
InChIKeyXGUUETFYIHXHIB-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.90
Rot. Bonds5

About pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate

pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 170540808) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID170540808
Molecular FormulaC26H25F2N3O4S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Namepyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1cccnc1)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(C(F)F)cc1)c1ccccc12
InChIInChI=1S/C26H25F2N3O4S/c27-24(28)20-7-9-21(10-8-20)36(33,34)31-18-26(22-5-1-2-6-23(22)31)11-14-30(15-12-26)25(32)35-17-19-4-3-13-29-16-19/h1-10,13,16,24H,11-12,14-15,17-18H2
InChIKeyXGUUETFYIHXHIB-UHFFFAOYSA-N
XLogP4.90
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 170540681
1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,1'-cyclohexane]
CID 174158811
1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]
CID 170540859
1-[4-(difluoromethyl)phenyl]sulfonyl-N-(oxan-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 170540684
ethyl 1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 143140741
2-amino-N-[1-[1-(benzenesulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030533
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
CID 12016071
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl 4-[4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carboxylate
CID 10366131

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate (CID 170540808) is pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate is O=C(OCc1cccnc1)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(C(F)F)cc1)c1ccccc12.
What is the InChIKey of pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is XGUUETFYIHXHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c27-24(28)20-7-9-21(10-8-20)36(33,34)31-18-26(22-5-1-2-6-23(22)31)11-14-30(15-12-26)25(32)35-17-19-4-3-13-29-16-19/h1-10,13,16,24H,11-12,14-15,17-18H2.
What are the key properties of pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 170540808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).