(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one

C24H18ClNO3 — CID 59977464

IUPAC(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12)c1ccccc1O
InChIInChI=1S/C24H18ClNO3/c25-17-10-11-21-19(12-17)20(15-26(21)14-16-6-2-1-3-7-16)24(29)13-23(28)18-8-4-5-9-22(18)27/h1-13,15,27,29H,14H2/b24-13-
InChIKeyYCAKCDJRNSYYIC-CFRMEGHHSA-N
MW403.87 g/mol
LogP5.83
Rot. Bonds5

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

(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 59977464) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID59977464
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Name(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12)c1ccccc1O
InChIInChI=1S/C24H18ClNO3/c25-17-10-11-21-19(12-17)20(15-26(21)14-16-6-2-1-3-7-16)24(29)13-23(28)18-8-4-5-9-22(18)27/h1-13,15,27,29H,14H2/b24-13-
InChIKeyYCAKCDJRNSYYIC-CFRMEGHHSA-N
XLogP5.83
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,2,3,4-Tetrahydro pyrido[3,4-b]indole 31
CID 6539946
(Z)-4-(1-benzyl-5-chloro-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 11566581
2-hydroxy-N'-[(E)-(1-methyl-1H-indol-3-yl)methylidene]benzohydrazide
CID 9563241
3-Chloro-4-hydroxy-benzoic acid (1-benzyl-1H-indol-3-ylmethylene)-hydrazide
CID 44369346
5-chloro-2-hydroxy-N'-[(1E)-1H-indol-3-ylmethylene]benzohydrazide
CID 135716872
4-(1-Benzhydryl-5-chloro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 44359651
4-[3-(2,6-Dichlorobenzoyl)indol-1-yl]-2-hydroxybenzoic acid
CID 155523841
(E)-1-(5-chloro-2-hydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 166626212
4-(5-Chloro-3-cyanoindol-1-yl)-2-hydroxybenzoic acid
CID 58437222
Synthesis of 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indol-1-yl]-2-hydroxy-benzoic acid
CID 132017231
5-chloro-1-methyl-1H-indole-3-carboxylic acid
CID 53715114
(2E,4E)-5-(1-benzylindol-3-yl)-1-(3-bromo-5-chloro-2-hydroxyphenyl)penta-2,4-dien-1-one
CID 52920859

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 59977464) is (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12)c1ccccc1O.
What is the InChIKey of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is YCAKCDJRNSYYIC-CFRMEGHHSA-N. The full InChI is InChI=1S/C24H18ClNO3/c25-17-10-11-21-19(12-17)20(15-26(21)14-16-6-2-1-3-7-16)24(29)13-23(28)18-8-4-5-9-22(18)27/h1-13,15,27,29H,14H2/b24-13-.
What are the key properties of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one?
(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 403.87 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 59977464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).