(E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide

C24H20F3N3O4S — CID 44627719

IUPAC(E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide
SMILESCc1noc(C)c1Cn1cc(C)c2cc(F)cc(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c21
InChIInChI=1S/C24H20F3N3O4S/c1-13-11-30(12-20-14(2)28-34-15(20)3)24-16(8-17(25)9-19(13)24)4-7-23(31)29-35(32,33)18-5-6-21(26)22(27)10-18/h4-11H,12H2,1-3H3,(H,29,31)/b7-4+
InChIKeyZERUZZSPUFDMCH-QPJJXVBHSA-N
MW503.50 g/mol
LogP4.54
Rot. Bonds6

About (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide

(E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide (PubChem CID 44627719) has the molecular formula C24H20F3N3O4S and a molecular weight of 503.50 g/mol. Its IUPAC name is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide
PubChem CID44627719
Molecular FormulaC24H20F3N3O4S
Molecular Weight503.50 g/mol
Exact Mass503.11
IUPAC Name(E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide
SMILESCc1noc(C)c1Cn1cc(C)c2cc(F)cc(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c21
InChIInChI=1S/C24H20F3N3O4S/c1-13-11-30(12-20-14(2)28-34-15(20)3)24-16(8-17(25)9-19(13)24)4-7-23(31)29-35(32,33)18-5-6-21(26)22(27)10-18/h4-11H,12H2,1-3H3,(H,29,31)/b7-4+
InChIKeyZERUZZSPUFDMCH-QPJJXVBHSA-N
XLogP4.54
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide (CID 44627719) is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide is Cc1noc(C)c1Cn1cc(C)c2cc(F)cc(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c21.
What is the InChIKey of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The InChIKey is ZERUZZSPUFDMCH-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-13-11-30(12-20-14(2)28-34-15(20)3)24-16(8-17(25)9-19(13)24)4-7-23(31)29-35(32,33)18-5-6-21(26)22(27)10-18/h4-11H,12H2,1-3H3,(H,29,31)/b7-4+.
What are the key properties of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
(E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide has a molecular weight of 503.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide is sourced from PubChem (CID 44627719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).