6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one

C21H23NO3 — CID 59263528

IUPAC6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc(OC)ccc32)c2ccccc21
InChIInChI=1S/C21H23NO3/c1-3-4-7-12-22-18-9-6-5-8-16(18)21(20(22)23)14-25-19-13-15(24-2)10-11-17(19)21/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3
InChIKeyJEILWWWNOFYNRQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.91
Rot. Bonds5

About 6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one

6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one (PubChem CID 59263528) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one.

Molecular Properties

Compound Name6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one
PubChem CID59263528
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc(OC)ccc32)c2ccccc21
InChIInChI=1S/C21H23NO3/c1-3-4-7-12-22-18-9-6-5-8-16(18)21(20(22)23)14-25-19-13-15(24-2)10-11-17(19)21/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3
InChIKeyJEILWWWNOFYNRQ-UHFFFAOYSA-N
XLogP3.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The IUPAC name of 6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one (CID 59263528) is 6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one.
What is the SMILES notation for 6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The canonical SMILES for 6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one is CCCCCN1C(=O)C2(COc3cc(OC)ccc32)c2ccccc21.
What is the InChIKey of 6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The InChIKey is JEILWWWNOFYNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-4-7-12-22-18-9-6-5-8-16(18)21(20(22)23)14-25-19-13-15(24-2)10-11-17(19)21/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3.
What are the key properties of 6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one?
6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one has a molecular weight of 337.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one is sourced from PubChem (CID 59263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).