(E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

C28H19F3N2O4S — CID 46885432

IUPAC(E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C28H19F3N2O4S/c29-22-14-24(31)25(15-23(22)30)38(36,37)32-26(34)11-10-19-6-3-7-21-13-27(35)33(28(19)21)16-17-8-9-18-4-1-2-5-20(18)12-17/h1-12,14-15H,13,16H2,(H,32,34)/b11-10+
InChIKeyUXYDTFCWKZHLCE-ZHACJKMWSA-N
MW536.53 g/mol
LogP4.86
Rot. Bonds6

About (E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (PubChem CID 46885432) has the molecular formula C28H19F3N2O4S and a molecular weight of 536.53 g/mol. Its IUPAC name is (E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
PubChem CID46885432
Molecular FormulaC28H19F3N2O4S
Molecular Weight536.53 g/mol
Exact Mass536.10
IUPAC Name(E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C28H19F3N2O4S/c29-22-14-24(31)25(15-23(22)30)38(36,37)32-26(34)11-10-19-6-3-7-21-13-27(35)33(28(19)21)16-17-8-9-18-4-1-2-5-20(18)12-17/h1-12,14-15H,13,16H2,(H,32,34)/b11-10+
InChIKeyUXYDTFCWKZHLCE-ZHACJKMWSA-N
XLogP4.86
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (CID 46885432) is (E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of (E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The InChIKey is UXYDTFCWKZHLCE-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H19F3N2O4S/c29-22-14-24(31)25(15-23(22)30)38(36,37)32-26(34)11-10-19-6-3-7-21-13-27(35)33(28(19)21)16-17-8-9-18-4-1-2-5-20(18)12-17/h1-12,14-15H,13,16H2,(H,32,34)/b11-10+.
What are the key properties of (E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide has a molecular weight of 536.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 46885432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).