3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one

C27H25F2NO3 — CID 56967902

IUPAC3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one
SMILESCCOc1ccc2c(c1)OC(C)(C)C(Cc1ccc(F)cc1F)C21C(=O)Nc2ccccc21
InChIInChI=1S/C27H25F2NO3/c1-4-32-18-11-12-20-23(15-18)33-26(2,3)24(13-16-9-10-17(28)14-21(16)29)27(20)19-7-5-6-8-22(19)30-25(27)31/h5-12,14-15,24H,4,13H2,1-3H3,(H,30,31)
InChIKeyJSSNEOXCLHVTSA-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.63
Rot. Bonds4

About 3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one

3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one (PubChem CID 56967902) has the molecular formula C27H25F2NO3 and a molecular weight of 449.50 g/mol. Its IUPAC name is 3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one.

Molecular Properties

Compound Name3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one
PubChem CID56967902
Molecular FormulaC27H25F2NO3
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one
SMILESCCOc1ccc2c(c1)OC(C)(C)C(Cc1ccc(F)cc1F)C21C(=O)Nc2ccccc21
InChIInChI=1S/C27H25F2NO3/c1-4-32-18-11-12-20-23(15-18)33-26(2,3)24(13-16-9-10-17(28)14-21(16)29)27(20)19-7-5-6-8-22(19)30-25(27)31/h5-12,14-15,24H,4,13H2,1-3H3,(H,30,31)
InChIKeyJSSNEOXCLHVTSA-UHFFFAOYSA-N
XLogP5.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one?
The IUPAC name of 3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one (CID 56967902) is 3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one.
What is the SMILES notation for 3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one?
The canonical SMILES for 3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one is CCOc1ccc2c(c1)OC(C)(C)C(Cc1ccc(F)cc1F)C21C(=O)Nc2ccccc21.
What is the InChIKey of 3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one?
The InChIKey is JSSNEOXCLHVTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO3/c1-4-32-18-11-12-20-23(15-18)33-26(2,3)24(13-16-9-10-17(28)14-21(16)29)27(20)19-7-5-6-8-22(19)30-25(27)31/h5-12,14-15,24H,4,13H2,1-3H3,(H,30,31).
What are the key properties of 3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one?
3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one has a molecular weight of 449.50 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one is sourced from PubChem (CID 56967902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).