(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one

C20H15ClN4O2 — CID 59977476

IUPAC(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12)c1cn[nH]n1
InChIInChI=1S/C20H15ClN4O2/c21-14-6-7-18-15(8-14)16(12-25(18)11-13-4-2-1-3-5-13)19(26)9-20(27)17-10-22-24-23-17/h1-10,12,26H,11H2,(H,22,23,24)/b19-9-
InChIKeyVQTSTGBLTKRPNV-OCKHKDLRSA-N
MW378.82 g/mol
LogP4.24
Rot. Bonds5

About (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one

(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one (PubChem CID 59977476) has the molecular formula C20H15ClN4O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one
PubChem CID59977476
Molecular FormulaC20H15ClN4O2
Molecular Weight378.82 g/mol
Exact Mass378.09
IUPAC Name(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12)c1cn[nH]n1
InChIInChI=1S/C20H15ClN4O2/c21-14-6-7-18-15(8-14)16(12-25(18)11-13-4-2-1-3-5-13)19(26)9-20(27)17-10-22-24-23-17/h1-10,12,26H,11H2,(H,22,23,24)/b19-9-
InChIKeyVQTSTGBLTKRPNV-OCKHKDLRSA-N
XLogP4.24
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one
CID 74062179
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
(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
methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 74062198
3-acetyl-1-benzylindole-5-carboxamide
CID 22382729
6-chloro-1-[(4-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)quinolin-4-one
CID 52998470
(Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 59977455
(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 86302459
5-chloro-1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]indole-3-carboxamide
CID 10620409
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one (CID 59977476) is (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one is O=C(/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12)c1cn[nH]n1.
What is the InChIKey of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one?
The InChIKey is VQTSTGBLTKRPNV-OCKHKDLRSA-N. The full InChI is InChI=1S/C20H15ClN4O2/c21-14-6-7-18-15(8-14)16(12-25(18)11-13-4-2-1-3-5-13)19(26)9-20(27)17-10-22-24-23-17/h1-10,12,26H,11H2,(H,22,23,24)/b19-9-.
What are the key properties of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one?
(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one has a molecular weight of 378.82 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 59977476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).