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

C19H11Cl3N4O4S — CID 21304505

IUPAC(E)-3-[5-chloro-1-(2,5-dichlorophenyl)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)c2cc(Cl)ccc2Cl)c2ccc(Cl)cc12)c1ncn[nH]1
InChIInChI=1S/C19H11Cl3N4O4S/c20-10-2-4-15-12(5-10)13(16(27)7-17(28)19-23-9-24-25-19)8-26(15)31(29,30)18-6-11(21)1-3-14(18)22/h1-9,27H,(H,23,24,25)/b16-7+
InChIKeyMEUVKSNCWDTZPR-FRKPEAEDSA-N
MW497.75 g/mol
LogP4.74
Rot. Bonds5

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

(E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 21304505) has the molecular formula C19H11Cl3N4O4S and a molecular weight of 497.75 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID21304505
Molecular FormulaC19H11Cl3N4O4S
Molecular Weight497.75 g/mol
Exact Mass495.96
IUPAC Name(E)-3-[5-chloro-1-(2,5-dichlorophenyl)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)c2cc(Cl)ccc2Cl)c2ccc(Cl)cc12)c1ncn[nH]1
InChIInChI=1S/C19H11Cl3N4O4S/c20-10-2-4-15-12(5-10)13(16(27)7-17(28)19-23-9-24-25-19)8-26(15)31(29,30)18-6-11(21)1-3-14(18)22/h1-9,27H,(H,23,24,25)/b16-7+
InChIKeyMEUVKSNCWDTZPR-FRKPEAEDSA-N
XLogP4.74
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.75
LogP ≤ 54.74
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 (E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 21304505) is (E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-1-(2,5-dichlorophenyl)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)c2cc(Cl)ccc2Cl)c2ccc(Cl)cc12)c1ncn[nH]1.
What is the InChIKey of (E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is MEUVKSNCWDTZPR-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H11Cl3N4O4S/c20-10-2-4-15-12(5-10)13(16(27)7-17(28)19-23-9-24-25-19)8-26(15)31(29,30)18-6-11(21)1-3-14(18)22/h1-9,27H,(H,23,24,25)/b16-7+.
What are the key properties of (E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
(E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 497.75 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 21304505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).