5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one

C26H28F3N3O4 — CID 163970330

IUPAC5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(O)NCCO)ccc21
InChIInChI=1S/C26H28F3N3O4/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/h2-9,16,23,30,33,35H,10-15H2,1H3/b9-7+
InChIKeySPLQOWWTESHNCA-VQHVLOKHSA-N
MW503.52 g/mol
LogP2.83
Rot. Bonds6

About 5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one

5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 163970330) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID163970330
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(O)NCCO)ccc21
InChIInChI=1S/C26H28F3N3O4/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/h2-9,16,23,30,33,35H,10-15H2,1H3/b9-7+
InChIKeySPLQOWWTESHNCA-VQHVLOKHSA-N
XLogP2.83
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one (CID 163970330) is 5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one is CN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(O)NCCO)ccc21.
What is the InChIKey of 5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is SPLQOWWTESHNCA-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H28F3N3O4/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/h2-9,16,23,30,33,35H,10-15H2,1H3/b9-7+.
What are the key properties of 5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one?
5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 503.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-(2-hydroxyethylamino)methyl]-1-methyl-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 163970330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).