[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'}

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Launch Full Analysis

Related Compounds

ethyl 2-[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate
CID 58872441
2-(5'-chloro-2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)acetic acid
CID 11998583
ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate
CID 86641819
3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one
CID 12004407
ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate
CID 58872489
5-methoxy-2,3-dihydro-1-benzofuran-6-ol
CID 10953886
1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one
CID 68596899
2-(4'-chloro-2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)acetic acid
CID 59263434
diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 86291835
6-chloro-N,N-diethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639469
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethoxycyclobutan-1-ol
CID 106823465
3-(2,3-dihydro-1-benzofuran-6-yl)thietan-3-ol
CID 131076574

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).