7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one

C22H22F3NO3 — CID 56967905

IUPAC7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one
SMILESCCOc1ccc2c(c1)OC(C)(C)C(CC(F)(F)F)C21C(=O)Nc2ccccc21
InChIInChI=1S/C22H22F3NO3/c1-4-28-13-9-10-15-17(11-13)29-20(2,3)18(12-21(23,24)25)22(15)14-7-5-6-8-16(14)26-19(22)27/h5-11,18H,4,12H2,1-3H3,(H,26,27)
InChIKeyBKRVTUZRYIQWOO-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.06
Rot. Bonds3

About 7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one

7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one (PubChem CID 56967905) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one.

Molecular Properties

Compound Name7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one
PubChem CID56967905
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one
SMILESCCOc1ccc2c(c1)OC(C)(C)C(CC(F)(F)F)C21C(=O)Nc2ccccc21
InChIInChI=1S/C22H22F3NO3/c1-4-28-13-9-10-15-17(11-13)29-20(2,3)18(12-21(23,24)25)22(15)14-7-5-6-8-16(14)26-19(22)27/h5-11,18H,4,12H2,1-3H3,(H,26,27)
InChIKeyBKRVTUZRYIQWOO-UHFFFAOYSA-N
XLogP5.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one?
The IUPAC name of 7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one (CID 56967905) is 7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one.
What is the SMILES notation for 7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one?
The canonical SMILES for 7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one is CCOc1ccc2c(c1)OC(C)(C)C(CC(F)(F)F)C21C(=O)Nc2ccccc21.
What is the InChIKey of 7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one?
The InChIKey is BKRVTUZRYIQWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-4-28-13-9-10-15-17(11-13)29-20(2,3)18(12-21(23,24)25)22(15)14-7-5-6-8-16(14)26-19(22)27/h5-11,18H,4,12H2,1-3H3,(H,26,27).
What are the key properties of 7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one?
7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one has a molecular weight of 405.42 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one is sourced from PubChem (CID 56967905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).