5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one

C20H19ClFNO2 — CID 59263479

IUPAC5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc(F)c(Cl)cc32)c2ccccc21
InChIInChI=1S/C20H19ClFNO2/c1-2-3-6-9-23-17-8-5-4-7-13(17)20(19(23)24)12-25-18-11-16(22)15(21)10-14(18)20/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3
InChIKeyPPWFSERJUPTWNR-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.69
Rot. Bonds4

About 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one

5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one (PubChem CID 59263479) has the molecular formula C20H19ClFNO2 and a molecular weight of 359.83 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one.

Molecular Properties

Compound Name5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one
PubChem CID59263479
Molecular FormulaC20H19ClFNO2
Molecular Weight359.83 g/mol
Exact Mass359.11
IUPAC Name5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc(F)c(Cl)cc32)c2ccccc21
InChIInChI=1S/C20H19ClFNO2/c1-2-3-6-9-23-17-8-5-4-7-13(17)20(19(23)24)12-25-18-11-16(22)15(21)10-14(18)20/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3
InChIKeyPPWFSERJUPTWNR-UHFFFAOYSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The IUPAC name of 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one (CID 59263479) is 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one.
What is the SMILES notation for 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The canonical SMILES for 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one is CCCCCN1C(=O)C2(COc3cc(F)c(Cl)cc32)c2ccccc21.
What is the InChIKey of 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one?
The InChIKey is PPWFSERJUPTWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO2/c1-2-3-6-9-23-17-8-5-4-7-13(17)20(19(23)24)12-25-18-11-16(22)15(21)10-14(18)20/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3.
What are the key properties of 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one?
5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one has a molecular weight of 359.83 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-indole]-2'-one is sourced from PubChem (CID 59263479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).