4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid

C38H32Cl3N3O6 — CID 158885005

IUPAC4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)C(=O)O.CC(=O)C=C(O)c1c[nH]c2ccc(Cl)cc12.CC(C)=CC(=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C13H10ClNO3.C13H12ClNO.C12H10ClNO2/c1-7(13(17)18)4-12(16)10-6-15-11-3-2-8(14)5-9(10)11;1-8(2)5-13(16)11-7-15-12-4-3-9(14)6-10(11)12;1-7(15)4-12(16)10-6-14-11-3-2-8(13)5-9(10)11/h2-6,15H,1H3,(H,17,18);3-7,15H,1-2H3;2-6,14,16H,1H3/b7-4+;;
InChIKeyBXSDSWQEGUYCFX-RDRKJGRWSA-N
MW733.05 g/mol
LogP10.31
Rot. Bonds7

About 4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid

4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid (PubChem CID 158885005) has the molecular formula C38H32Cl3N3O6 and a molecular weight of 733.05 g/mol. Its IUPAC name is 4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid
PubChem CID158885005
Molecular FormulaC38H32Cl3N3O6
Molecular Weight733.05 g/mol
Exact Mass731.14
IUPAC Name4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)C(=O)O.CC(=O)C=C(O)c1c[nH]c2ccc(Cl)cc12.CC(C)=CC(=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C13H10ClNO3.C13H12ClNO.C12H10ClNO2/c1-7(13(17)18)4-12(16)10-6-15-11-3-2-8(14)5-9(10)11;1-8(2)5-13(16)11-7-15-12-4-3-9(14)6-10(11)12;1-7(15)4-12(16)10-6-14-11-3-2-8(13)5-9(10)11/h2-6,15H,1H3,(H,17,18);3-7,15H,1-2H3;2-6,14,16H,1H3/b7-4+;;
InChIKeyBXSDSWQEGUYCFX-RDRKJGRWSA-N
XLogP10.31
TPSA156.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.05
LogP ≤ 510.31
H-Bond Donors ≤ 55
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'}

Analyze 4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 160738142
1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one
CID 53415736
2-(6-chloro-1H-indol-3-yl)-2-oxoacetic acid
CID 22556709
(Z)-3-hydroxy-1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 101442248
ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
CID 170857381
(2R)-1-(5-chloro-1H-indol-3-yl)-2-(methylamino)propan-1-one
CID 169025511
propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
CID 10333108
CID 162765558
CID 162765558
(5-chloro-1H-indol-3-yl)-(4-methylphenyl)methanone
CID 59430906
5-chloro-N-propan-2-yl-1H-indole-3-carboxamide
CID 69197000
(5-chloro-1H-indol-3-yl)-(2,4,6-trimethylphenyl)methanone
CID 63878016
(2-bromophenyl)-(5-chloro-1H-indol-3-yl)methanone
CID 55257460

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid (CID 158885005) is 4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)C(=O)O.CC(=O)C=C(O)c1c[nH]c2ccc(Cl)cc12.CC(C)=CC(=O)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is BXSDSWQEGUYCFX-RDRKJGRWSA-N. The full InChI is InChI=1S/C13H10ClNO3.C13H12ClNO.C12H10ClNO2/c1-7(13(17)18)4-12(16)10-6-15-11-3-2-8(14)5-9(10)11;1-8(2)5-13(16)11-7-15-12-4-3-9(14)6-10(11)12;1-7(15)4-12(16)10-6-14-11-3-2-8(13)5-9(10)11/h2-6,15H,1H3,(H,17,18);3-7,15H,1-2H3;2-6,14,16H,1H3/b7-4+;;.
What are the key properties of 4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid?
4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 733.05 g/mol, XLogP of 10.31, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 158885005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).