2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C27H24F3N3O3 — CID 90822568

IUPAC2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)OCC(F)(F)F)ccc32)cc1
InChIInChI=1S/C27H24F3N3O3/c1-33(2)15-17-8-11-20(12-9-17)31-24(18-6-4-3-5-7-18)23-21-13-10-19(14-22(21)32-25(23)34)26(35)36-16-27(28,29)30/h3-14,23H,15-16H2,1-2H3,(H,32,34)/b31-24+
InChIKeyZKVXDEOCBOHZQY-QFMPWRQOSA-N
MW495.50 g/mol
LogP5.32
Rot. Bonds7

About 2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90822568) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID90822568
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)OCC(F)(F)F)ccc32)cc1
InChIInChI=1S/C27H24F3N3O3/c1-33(2)15-17-8-11-20(12-9-17)31-24(18-6-4-3-5-7-18)23-21-13-10-19(14-22(21)32-25(23)34)26(35)36-16-27(28,29)30/h3-14,23H,15-16H2,1-2H3,(H,32,34)/b31-24+
InChIKeyZKVXDEOCBOHZQY-QFMPWRQOSA-N
XLogP5.32
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90822568) is 2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)OCC(F)(F)F)ccc32)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is ZKVXDEOCBOHZQY-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-33(2)15-17-8-11-20(12-9-17)31-24(18-6-4-3-5-7-18)23-21-13-10-19(14-22(21)32-25(23)34)26(35)36-16-27(28,29)30/h3-14,23H,15-16H2,1-2H3,(H,32,34)/b31-24+.
What are the key properties of 2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 495.50 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90822568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).