2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid

C52H54F6N6O9 — CID 159280517

IUPAC2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid
SMILESCN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)NCCO)ccc21.CN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21.NCCO
InChIInChI=1S/C26H26F3N3O4.C24H21F3N2O4.C2H7NO/c1-31-21-8-6-18(23(35)30-12-15-33)16-20(21)25(24(31)36)10-13-32(14-11-25)22(34)9-7-17-4-2-3-5-19(17)26(27,28)29;1-28-19-8-6-16(21(31)32)14-18(19)23(22(28)33)10-12-29(13-11-23)20(30)9-7-15-4-2-3-5-17(15)24(25,26)27;3-1-2-4/h2-9,16,33H,10-15H2,1H3,(H,30,35);2-9,14H,10-13H2,1H3,(H,31,32);4H,1-3H2/b2*9-7+;
InChIKeyKYVWMAUXOMXXSO-OMWVKWIASA-N
MW1021.02 g/mol
LogP5.87
Rot. Bonds9

About 2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid

2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid (PubChem CID 159280517) has the molecular formula C52H54F6N6O9 and a molecular weight of 1021.02 g/mol. Its IUPAC name is 2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid
PubChem CID159280517
Molecular FormulaC52H54F6N6O9
Molecular Weight1021.02 g/mol
Exact Mass1020.39
IUPAC Name2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid
SMILESCN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)NCCO)ccc21.CN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21.NCCO
InChIInChI=1S/C26H26F3N3O4.C24H21F3N2O4.C2H7NO/c1-31-21-8-6-18(23(35)30-12-15-33)16-20(21)25(24(31)36)10-13-32(14-11-25)22(34)9-7-17-4-2-3-5-19(17)26(27,28)29;1-28-19-8-6-16(21(31)32)14-18(19)23(22(28)33)10-12-29(13-11-23)20(30)9-7-15-4-2-3-5-17(15)24(25,26)27;3-1-2-4/h2-9,16,33H,10-15H2,1H3,(H,30,35);2-9,14H,10-13H2,1H3,(H,31,32);4H,1-3H2/b2*9-7+;
InChIKeyKYVWMAUXOMXXSO-OMWVKWIASA-N
XLogP5.87
TPSA214.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.02
LogP ≤ 55.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid?
The IUPAC name of 2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid (CID 159280517) is 2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for 2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid is CN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)NCCO)ccc21.CN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21.NCCO.
What is the InChIKey of 2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid?
The InChIKey is KYVWMAUXOMXXSO-OMWVKWIASA-N. The full InChI is InChI=1S/C26H26F3N3O4.C24H21F3N2O4.C2H7NO/c1-31-21-8-6-18(23(35)30-12-15-33)16-20(21)25(24(31)36)10-13-32(14-11-25)22(34)9-7-17-4-2-3-5-19(17)26(27,28)29;1-28-19-8-6-16(21(31)32)14-18(19)23(22(28)33)10-12-29(13-11-23)20(30)9-7-15-4-2-3-5-17(15)24(25,26)27;3-1-2-4/h2-9,16,33H,10-15H2,1H3,(H,30,35);2-9,14H,10-13H2,1H3,(H,31,32);4H,1-3H2/b2*9-7+;.
What are the key properties of 2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid?
2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid has a molecular weight of 1021.02 g/mol, XLogP of 5.87, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 159280517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).