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

C20H21ClFNO — CID 150889518

IUPAC6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole]
SMILESCCCCCN1CC2(COc3cc(Cl)c(F)cc32)c2ccccc21
InChIInChI=1S/C20H21ClFNO/c1-2-3-6-9-23-12-20(14-7-4-5-8-18(14)23)13-24-19-11-16(21)17(22)10-15(19)20/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3
InChIKeyKXSMYWKHFLDORF-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.17
Rot. Bonds4

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

6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole] (PubChem CID 150889518) has the molecular formula C20H21ClFNO and a molecular weight of 345.85 g/mol. Its IUPAC name is 6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole].

Molecular Properties

Compound Name6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole]
PubChem CID150889518
Molecular FormulaC20H21ClFNO
Molecular Weight345.85 g/mol
Exact Mass345.13
IUPAC Name6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole]
SMILESCCCCCN1CC2(COc3cc(Cl)c(F)cc32)c2ccccc21
InChIInChI=1S/C20H21ClFNO/c1-2-3-6-9-23-12-20(14-7-4-5-8-18(14)23)13-24-19-11-16(21)17(22)10-15(19)20/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3
InChIKeyKXSMYWKHFLDORF-UHFFFAOYSA-N
XLogP5.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.17
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 6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole]?
The IUPAC name of 6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole] (CID 150889518) is 6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole].
What is the SMILES notation for 6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole]?
The canonical SMILES for 6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole] is CCCCCN1CC2(COc3cc(Cl)c(F)cc32)c2ccccc21.
What is the InChIKey of 6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole]?
The InChIKey is KXSMYWKHFLDORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO/c1-2-3-6-9-23-12-20(14-7-4-5-8-18(14)23)13-24-19-11-16(21)17(22)10-15(19)20/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3.
What are the key properties of 6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole]?
6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole] has a molecular weight of 345.85 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-1'-pentylspiro[2H-1-benzofuran-3,3'-2H-indole] is sourced from PubChem (CID 150889518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).