2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol

C23H24ClNO3 — CID 67028423

IUPAC2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol
SMILESCOc1ccc2c(c1)c(C=C1Cc3c(O)cccc3O1)c(C)n2CCCCCl
InChIInChI=1S/C23H24ClNO3/c1-15-18(13-17-14-20-22(26)6-5-7-23(20)28-17)19-12-16(27-2)8-9-21(19)25(15)11-4-3-10-24/h5-9,12-13,26H,3-4,10-11,14H2,1-2H3
InChIKeyKSLRBJHPHWGWHB-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.66
Rot. Bonds6

About 2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol

2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol (PubChem CID 67028423) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol.

Molecular Properties

Compound Name2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol
PubChem CID67028423
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol
SMILESCOc1ccc2c(c1)c(C=C1Cc3c(O)cccc3O1)c(C)n2CCCCCl
InChIInChI=1S/C23H24ClNO3/c1-15-18(13-17-14-20-22(26)6-5-7-23(20)28-17)19-12-16(27-2)8-9-21(19)25(15)11-4-3-10-24/h5-9,12-13,26H,3-4,10-11,14H2,1-2H3
InChIKeyKSLRBJHPHWGWHB-UHFFFAOYSA-N
XLogP5.66
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol?
The IUPAC name of 2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol (CID 67028423) is 2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol.
What is the SMILES notation for 2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol?
The canonical SMILES for 2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol is COc1ccc2c(c1)c(C=C1Cc3c(O)cccc3O1)c(C)n2CCCCCl.
What is the InChIKey of 2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol?
The InChIKey is KSLRBJHPHWGWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-15-18(13-17-14-20-22(26)6-5-7-23(20)28-17)19-12-16(27-2)8-9-21(19)25(15)11-4-3-10-24/h5-9,12-13,26H,3-4,10-11,14H2,1-2H3.
What are the key properties of 2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol?
2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol has a molecular weight of 397.90 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorobutyl)-5-methoxy-2-methylindol-3-yl]methylidene]-3H-1-benzofuran-4-ol is sourced from PubChem (CID 67028423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).