[1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate

C27H31NO4 — CID 19795525

IUPAC[1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate
SMILESCCCCCCCCn1c(C)c(C2(OC(C)=O)OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C27H31NO4/c1-4-5-6-7-8-13-18-28-19(2)25(22-15-10-12-17-24(22)28)27(31-20(3)29)23-16-11-9-14-21(23)26(30)32-27/h9-12,14-17H,4-8,13,18H2,1-3H3
InChIKeySIYLTYNOVLJMIE-UHFFFAOYSA-N
MW433.55 g/mol
LogP6.24
Rot. Bonds9

About [1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate

[1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate (PubChem CID 19795525) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is [1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate
PubChem CID19795525
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name[1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate
SMILESCCCCCCCCn1c(C)c(C2(OC(C)=O)OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C27H31NO4/c1-4-5-6-7-8-13-18-28-19(2)25(22-15-10-12-17-24(22)28)27(31-20(3)29)23-16-11-9-14-21(23)26(30)32-27/h9-12,14-17H,4-8,13,18H2,1-3H3
InChIKeySIYLTYNOVLJMIE-UHFFFAOYSA-N
XLogP6.24
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate?
The IUPAC name of [1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate (CID 19795525) is [1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate?
The canonical SMILES for [1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate is CCCCCCCCn1c(C)c(C2(OC(C)=O)OC(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of [1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate?
The InChIKey is SIYLTYNOVLJMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-4-5-6-7-8-13-18-28-19(2)25(22-15-10-12-17-24(22)28)27(31-20(3)29)23-16-11-9-14-21(23)26(30)32-27/h9-12,14-17H,4-8,13,18H2,1-3H3.
What are the key properties of [1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate?
[1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate has a molecular weight of 433.55 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 19795525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).