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

C24H18Cl2N2O6 — CID 160738142

IUPAC4-(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
SMILESCC(=O)C=C(O)c1c[nH]c2ccc(Cl)cc12.O=C(O)C(=O)C=C(O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C12H8ClNO4.C12H10ClNO2/c13-6-1-2-9-7(3-6)8(5-14-9)10(15)4-11(16)12(17)18;1-7(15)4-12(16)10-6-14-11-3-2-8(13)5-9(10)11/h1-5,14-15H,(H,17,18);2-6,14,16H,1H3
InChIKeyBDAUKBQZWUJHBP-UHFFFAOYSA-N
MW501.32 g/mol
LogP5.68
Rot. Bonds5

About 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

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 (PubChem CID 160738142) has the molecular formula C24H18Cl2N2O6 and a molecular weight of 501.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID160738142
Molecular FormulaC24H18Cl2N2O6
Molecular Weight501.32 g/mol
Exact Mass500.05
IUPAC Name4-(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
SMILESCC(=O)C=C(O)c1c[nH]c2ccc(Cl)cc12.O=C(O)C(=O)C=C(O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C12H8ClNO4.C12H10ClNO2/c13-6-1-2-9-7(3-6)8(5-14-9)10(15)4-11(16)12(17)18;1-7(15)4-12(16)10-6-14-11-3-2-8(13)5-9(10)11/h1-5,14-15H,(H,17,18);2-6,14,16H,1H3
InChIKeyBDAUKBQZWUJHBP-UHFFFAOYSA-N
XLogP5.68
TPSA143.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.32
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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;4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid with MolForge

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Related Compounds

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
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
2-(6-chloro-1H-indol-3-yl)-2-oxoacetic acid
CID 22556709
(5-chloro-1H-indol-3-yl)-(2,4,6-trimethylphenyl)methanone
CID 63878016
(2R)-1-(5-chloro-1H-indol-3-yl)-2-(methylamino)propan-1-one
CID 169025511
5-(4-chlorophenyl)-1H-indole-3-carboxylic acid
CID 82306175
5-chloro-1H-indole-3-carbonyl azide
CID 156566059
2-(5-chloro-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391989
5-chloro-N-propyl-1H-indole-3-carboxamide
CID 113205770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(O)c1c[nH]c2ccc(Cl)cc12.O=C(O)C(=O)C=C(O)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 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?
The InChIKey is BDAUKBQZWUJHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4.C12H10ClNO2/c13-6-1-2-9-7(3-6)8(5-14-9)10(15)4-11(16)12(17)18;1-7(15)4-12(16)10-6-14-11-3-2-8(13)5-9(10)11/h1-5,14-15H,(H,17,18);2-6,14,16H,1H3.
What are the key properties of 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?
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 has a molecular weight of 501.32 g/mol, XLogP of 5.68, 5 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;4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 160738142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).