ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate

C27H38F3N3O3 — CID 71215680

IUPACethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(C)CCC1CC(CC)N1CCC2(CC1)CN(C(C)=O)c1ccc(C(F)(F)F)cc12
InChIInChI=1S/C27H38F3N3O3/c1-5-21(16-22-9-7-18(3)33(22)25(35)36-6-2)31-13-11-26(12-14-31)17-32(19(4)34)24-10-8-20(15-23(24)26)27(28,29)30/h8,10,15,18,21-22H,5-7,9,11-14,16-17H2,1-4H3
InChIKeyIMKDZCSDIZLPQM-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.58
Rot. Bonds5

About ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate

ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 71215680) has the molecular formula C27H38F3N3O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID71215680
Molecular FormulaC27H38F3N3O3
Molecular Weight509.61 g/mol
Exact Mass509.29
IUPAC Nameethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(C)CCC1CC(CC)N1CCC2(CC1)CN(C(C)=O)c1ccc(C(F)(F)F)cc12
InChIInChI=1S/C27H38F3N3O3/c1-5-21(16-22-9-7-18(3)33(22)25(35)36-6-2)31-13-11-26(12-14-31)17-32(19(4)34)24-10-8-20(15-23(24)26)27(28,29)30/h8,10,15,18,21-22H,5-7,9,11-14,16-17H2,1-4H3
InChIKeyIMKDZCSDIZLPQM-UHFFFAOYSA-N
XLogP5.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate (CID 71215680) is ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate is CCOC(=O)N1C(C)CCC1CC(CC)N1CCC2(CC1)CN(C(C)=O)c1ccc(C(F)(F)F)cc12.
What is the InChIKey of ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is IMKDZCSDIZLPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N3O3/c1-5-21(16-22-9-7-18(3)33(22)25(35)36-6-2)31-13-11-26(12-14-31)17-32(19(4)34)24-10-8-20(15-23(24)26)27(28,29)30/h8,10,15,18,21-22H,5-7,9,11-14,16-17H2,1-4H3.
What are the key properties of ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate?
ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-acetyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71215680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).