methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid

C43H36F6N4O8 — CID 175778223

IUPACmethyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)C(=O)N2
InChIInChI=1S/C22H19F3N2O4.C21H17F3N2O4/c1-31-19(29)14-4-7-17-16(12-14)21(20(30)26-17)8-10-27(11-9-21)18(28)13-2-5-15(6-3-13)22(23,24)25;22-21(23,24)14-4-1-12(2-5-14)17(27)26-9-7-20(8-10-26)15-11-13(18(28)29)3-6-16(15)25-19(20)30/h2-7,12H,8-11H2,1H3,(H,26,30);1-6,11H,7-10H2,(H,25,30)(H,28,29)
InChIKeyWHBCPUXECMXQSQ-UHFFFAOYSA-N
MW850.77 g/mol
LogP7.15
Rot. Bonds4

About methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid

methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid (PubChem CID 175778223) has the molecular formula C43H36F6N4O8 and a molecular weight of 850.77 g/mol. Its IUPAC name is methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid
PubChem CID175778223
Molecular FormulaC43H36F6N4O8
Molecular Weight850.77 g/mol
Exact Mass850.24
IUPAC Namemethyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)C(=O)N2
InChIInChI=1S/C22H19F3N2O4.C21H17F3N2O4/c1-31-19(29)14-4-7-17-16(12-14)21(20(30)26-17)8-10-27(11-9-21)18(28)13-2-5-15(6-3-13)22(23,24)25;22-21(23,24)14-4-1-12(2-5-14)17(27)26-9-7-20(8-10-26)15-11-13(18(28)29)3-6-16(15)25-19(20)30/h2-7,12H,8-11H2,1H3,(H,26,30);1-6,11H,7-10H2,(H,25,30)(H,28,29)
InChIKeyWHBCPUXECMXQSQ-UHFFFAOYSA-N
XLogP7.15
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.77
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid?
The IUPAC name of methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid (CID 175778223) is methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid is COC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)C(=O)N2.
What is the InChIKey of methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid?
The InChIKey is WHBCPUXECMXQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4.C21H17F3N2O4/c1-31-19(29)14-4-7-17-16(12-14)21(20(30)26-17)8-10-27(11-9-21)18(28)13-2-5-15(6-3-13)22(23,24)25;22-21(23,24)14-4-1-12(2-5-14)17(27)26-9-7-20(8-10-26)15-11-13(18(28)29)3-6-16(15)25-19(20)30/h2-7,12H,8-11H2,1H3,(H,26,30);1-6,11H,7-10H2,(H,25,30)(H,28,29).
What are the key properties of methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid?
methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid has a molecular weight of 850.77 g/mol, XLogP of 7.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 175778223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).