benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

C29H28F2N2O3 — CID 170540649

IUPACbenzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CN(C(=O)Cc1ccc(C(F)F)cc1)c1ccccc12
InChIInChI=1S/C29H28F2N2O3/c30-27(31)23-12-10-21(11-13-23)18-26(34)33-20-29(24-8-4-5-9-25(24)33)14-16-32(17-15-29)28(35)36-19-22-6-2-1-3-7-22/h1-13,27H,14-20H2
InChIKeyNOJLVYAXSUMOQN-UHFFFAOYSA-N
MW490.55 g/mol
LogP5.88
Rot. Bonds5

About benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 170540649) has the molecular formula C29H28F2N2O3 and a molecular weight of 490.55 g/mol. Its IUPAC name is benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID170540649
Molecular FormulaC29H28F2N2O3
Molecular Weight490.55 g/mol
Exact Mass490.21
IUPAC Namebenzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CN(C(=O)Cc1ccc(C(F)F)cc1)c1ccccc12
InChIInChI=1S/C29H28F2N2O3/c30-27(31)23-12-10-21(11-13-23)18-26(34)33-20-29(24-8-4-5-9-25(24)33)14-16-32(17-15-29)28(35)36-19-22-6-2-1-3-7-22/h1-13,27H,14-20H2
InChIKeyNOJLVYAXSUMOQN-UHFFFAOYSA-N
XLogP5.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (CID 170540649) is benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)CN(C(=O)Cc1ccc(C(F)F)cc1)c1ccccc12.
What is the InChIKey of benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is NOJLVYAXSUMOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O3/c30-27(31)23-12-10-21(11-13-23)18-26(34)33-20-29(24-8-4-5-9-25(24)33)14-16-32(17-15-29)28(35)36-19-22-6-2-1-3-7-22/h1-13,27H,14-20H2.
What are the key properties of benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 490.55 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 170540649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).