(Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C19H12ClFN4O4S — CID 59099724

IUPAC(Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1cn(S(=O)(=O)c2ccc(F)cc2)c2ccc(Cl)cc12)c1ncn[nH]1
InChIInChI=1S/C19H12ClFN4O4S/c20-11-1-6-16-14(7-11)15(17(26)8-18(27)19-22-10-23-24-19)9-25(16)30(28,29)13-4-2-12(21)3-5-13/h1-10,26H,(H,22,23,24)/b17-8-
InChIKeyNINMFNVUIPRHHQ-IUXPMGMMSA-N
MW446.85 g/mol
LogP3.57
Rot. Bonds5

About (Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

(Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 59099724) has the molecular formula C19H12ClFN4O4S and a molecular weight of 446.85 g/mol. Its IUPAC name is (Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID59099724
Molecular FormulaC19H12ClFN4O4S
Molecular Weight446.85 g/mol
Exact Mass446.03
IUPAC Name(Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1cn(S(=O)(=O)c2ccc(F)cc2)c2ccc(Cl)cc12)c1ncn[nH]1
InChIInChI=1S/C19H12ClFN4O4S/c20-11-1-6-16-14(7-11)15(17(26)8-18(27)19-22-10-23-24-19)9-25(16)30(28,29)13-4-2-12(21)3-5-13/h1-10,26H,(H,22,23,24)/b17-8-
InChIKeyNINMFNVUIPRHHQ-IUXPMGMMSA-N
XLogP3.57
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 59099724) is (Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(/C=C(\O)c1cn(S(=O)(=O)c2ccc(F)cc2)c2ccc(Cl)cc12)c1ncn[nH]1.
What is the InChIKey of (Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is NINMFNVUIPRHHQ-IUXPMGMMSA-N. The full InChI is InChI=1S/C19H12ClFN4O4S/c20-11-1-6-16-14(7-11)15(17(26)8-18(27)19-22-10-23-24-19)9-25(16)30(28,29)13-4-2-12(21)3-5-13/h1-10,26H,(H,22,23,24)/b17-8-.
What are the key properties of (Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
(Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 446.85 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 59099724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).