(2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one

C22H20ClNO4 — CID 69003224

IUPAC(2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cccc(O)c3C1=O)c(C)n2CCCCl
InChIInChI=1S/C22H20ClNO4/c1-13-15(12-20-22(26)21-18(25)5-3-6-19(21)28-20)16-11-14(27-2)7-8-17(16)24(13)10-4-9-23/h3,5-8,11-12,25H,4,9-10H2,1-2H3/b20-12-
InChIKeyUESKINYCXDVOHC-NDENLUEZSA-N
MW397.86 g/mol
LogP4.91
Rot. Bonds5

About (2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one

(2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one (PubChem CID 69003224) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is (2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one
PubChem CID69003224
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name(2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cccc(O)c3C1=O)c(C)n2CCCCl
InChIInChI=1S/C22H20ClNO4/c1-13-15(12-20-22(26)21-18(25)5-3-6-19(21)28-20)16-11-14(27-2)7-8-17(16)24(13)10-4-9-23/h3,5-8,11-12,25H,4,9-10H2,1-2H3/b20-12-
InChIKeyUESKINYCXDVOHC-NDENLUEZSA-N
XLogP4.91
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 67027910
2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol
CID 67028423
5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 67028114
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69003831
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
CID 44554058
(2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002823
6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one
CID 67027800
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(2-methylpyrrolidin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69001090
1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67028197
(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002014
2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 67028180
2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide
CID 67028397

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one (CID 69003224) is (2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one is COc1ccc2c(c1)c(/C=C1\Oc3cccc(O)c3C1=O)c(C)n2CCCCl.
What is the InChIKey of (2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one?
The InChIKey is UESKINYCXDVOHC-NDENLUEZSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-13-15(12-20-22(26)21-18(25)5-3-6-19(21)28-20)16-11-14(27-2)7-8-17(16)24(13)10-4-9-23/h3,5-8,11-12,25H,4,9-10H2,1-2H3/b20-12-.
What are the key properties of (2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one?
(2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one has a molecular weight of 397.86 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 69003224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).