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

C20H17NO5 — CID 11703059

IUPAC(Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1ccc2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccccc1
InChIInChI=1S/C20H17NO5/c1-26-14-7-8-17-15(9-14)16(18(22)10-19(23)20(24)25)12-21(17)11-13-5-3-2-4-6-13/h2-10,12,22H,11H2,1H3,(H,24,25)/b18-10-
InChIKeyWIVHNZHOGMVTJH-ZDLGFXPLSA-N
MW351.36 g/mol
LogP3.25
Rot. Bonds6

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

(Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 11703059) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID11703059
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1ccc2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccccc1
InChIInChI=1S/C20H17NO5/c1-26-14-7-8-17-15(9-14)16(18(22)10-19(23)20(24)25)12-21(17)11-13-5-3-2-4-6-13/h2-10,12,22H,11H2,1H3,(H,24,25)/b18-10-
InChIKeyWIVHNZHOGMVTJH-ZDLGFXPLSA-N
XLogP3.25
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 11703059) is (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid is COc1ccc2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccccc1.
What is the InChIKey of (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is WIVHNZHOGMVTJH-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H17NO5/c1-26-14-7-8-17-15(9-14)16(18(22)10-19(23)20(24)25)12-21(17)11-13-5-3-2-4-6-13/h2-10,12,22H,11H2,1H3,(H,24,25)/b18-10-.
What are the key properties of (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 351.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 11703059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).