[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate

C20H18ClNO6 — CID 91314509

IUPAC[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate
SMILESCCC(=O)C(=O)ON1CC(O)(c2cc3c(cc2O)OCC3)c2cc(Cl)ccc21
InChIInChI=1S/C20H18ClNO6/c1-2-16(23)19(25)28-22-10-20(26,13-8-12(21)3-4-15(13)22)14-7-11-5-6-27-18(11)9-17(14)24/h3-4,7-9,24,26H,2,5-6,10H2,1H3
InChIKeyNHOCWEMYCHIRCW-UHFFFAOYSA-N
MW403.82 g/mol
LogP2.47
Rot. Bonds4

About [5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate

[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate (PubChem CID 91314509) has the molecular formula C20H18ClNO6 and a molecular weight of 403.82 g/mol. Its IUPAC name is [5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate.

Molecular Properties

Compound Name[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate
PubChem CID91314509
Molecular FormulaC20H18ClNO6
Molecular Weight403.82 g/mol
Exact Mass403.08
IUPAC Name[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate
SMILESCCC(=O)C(=O)ON1CC(O)(c2cc3c(cc2O)OCC3)c2cc(Cl)ccc21
InChIInChI=1S/C20H18ClNO6/c1-2-16(23)19(25)28-22-10-20(26,13-8-12(21)3-4-15(13)22)14-7-11-5-6-27-18(11)9-17(14)24/h3-4,7-9,24,26H,2,5-6,10H2,1H3
InChIKeyNHOCWEMYCHIRCW-UHFFFAOYSA-N
XLogP2.47
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate?
The IUPAC name of [5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate (CID 91314509) is [5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate.
What is the SMILES notation for [5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate?
The canonical SMILES for [5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate is CCC(=O)C(=O)ON1CC(O)(c2cc3c(cc2O)OCC3)c2cc(Cl)ccc21.
What is the InChIKey of [5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate?
The InChIKey is NHOCWEMYCHIRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO6/c1-2-16(23)19(25)28-22-10-20(26,13-8-12(21)3-4-15(13)22)14-7-11-5-6-27-18(11)9-17(14)24/h3-4,7-9,24,26H,2,5-6,10H2,1H3.
What are the key properties of [5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate?
[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate has a molecular weight of 403.82 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate is sourced from PubChem (CID 91314509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).