(Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid

C12H8ClNO4 — CID 5496126

IUPAC(Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C12H8ClNO4/c13-6-1-2-9-7(3-6)8(5-14-9)10(15)4-11(16)12(17)18/h1-5,14-15H,(H,17,18)/b10-4-
InChIKeyCJOXJJYSFBAIOV-WMZJFQQLSA-N
MW265.65 g/mol
LogP2.37
Rot. Bonds3

About (Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 5496126) has the molecular formula C12H8ClNO4 and a molecular weight of 265.65 g/mol. Its IUPAC name is (Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID5496126
Molecular FormulaC12H8ClNO4
Molecular Weight265.65 g/mol
Exact Mass265.01
IUPAC Name(Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C12H8ClNO4/c13-6-1-2-9-7(3-6)8(5-14-9)10(15)4-11(16)12(17)18/h1-5,14-15H,(H,17,18)/b10-4-
InChIKeyCJOXJJYSFBAIOV-WMZJFQQLSA-N
XLogP2.37
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.65
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 5496126) is (Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of (Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is CJOXJJYSFBAIOV-WMZJFQQLSA-N. The full InChI is InChI=1S/C12H8ClNO4/c13-6-1-2-9-7(3-6)8(5-14-9)10(15)4-11(16)12(17)18/h1-5,14-15H,(H,17,18)/b10-4-.
What are the key properties of (Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 265.65 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 5496126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).