(Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid

C19H14ClNO4 — CID 11566581

IUPAC(Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C19H14ClNO4/c20-13-6-7-16-14(8-13)15(17(22)9-18(23)19(24)25)11-21(16)10-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,24,25)/b17-9-
InChIKeyCIKCJNMFQABJAS-MFOYZWKCSA-N
MW355.78 g/mol
LogP3.90
Rot. Bonds5

About (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 11566581) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID11566581
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Name(Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C19H14ClNO4/c20-13-6-7-16-14(8-13)15(17(22)9-18(23)19(24)25)11-21(16)10-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,24,25)/b17-9-
InChIKeyCIKCJNMFQABJAS-MFOYZWKCSA-N
XLogP3.90
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 11566581) is (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12.
What is the InChIKey of (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is CIKCJNMFQABJAS-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H14ClNO4/c20-13-6-7-16-14(8-13)15(17(22)9-18(23)19(24)25)11-21(16)10-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,24,25)/b17-9-.
What are the key properties of (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 355.78 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 11566581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).