1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione

C27H21F3N2O3 — CID 3849118

IUPAC—
SMILESCN1CC(c2ccc(C(F)(F)F)cc2)C2(COc3ccccc3C2=O)C12C(=O)Nc1ccccc12
InChIInChI=1S/C27H21F3N2O3/c1-32-14-20(16-10-12-17(13-11-16)27(28,29)30)25(15-35-22-9-5-2-6-18(22)23(25)33)26(32)19-7-3-4-8-21(19)31-24(26)34/h2-13,20H,14-15H2,1H3,(H,31,34)
InChIKeyUQMQKJXKAQJDND-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.84
Rot. Bonds1

About 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione

1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione (PubChem CID 3849118) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol.

Molecular Properties

Compound Name1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione
PubChem CID3849118
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Name—
SMILESCN1CC(c2ccc(C(F)(F)F)cc2)C2(COc3ccccc3C2=O)C12C(=O)Nc1ccccc12
InChIInChI=1S/C27H21F3N2O3/c1-32-14-20(16-10-12-17(13-11-16)27(28,29)30)25(15-35-22-9-5-2-6-18(22)23(25)33)26(32)19-7-3-4-8-21(19)31-24(26)34/h2-13,20H,14-15H2,1H3,(H,31,34)
InChIKeyUQMQKJXKAQJDND-UHFFFAOYSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione?
The IUPAC name of 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione (CID 3849118) is not available.
What is the SMILES notation for 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione?
The canonical SMILES for 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione is CN1CC(c2ccc(C(F)(F)F)cc2)C2(COc3ccccc3C2=O)C12C(=O)Nc1ccccc12.
What is the InChIKey of 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione?
The InChIKey is UQMQKJXKAQJDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c1-32-14-20(16-10-12-17(13-11-16)27(28,29)30)25(15-35-22-9-5-2-6-18(22)23(25)33)26(32)19-7-3-4-8-21(19)31-24(26)34/h2-13,20H,14-15H2,1H3,(H,31,34).
What are the key properties of 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione?
1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione has a molecular weight of 478.47 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-Methyl-4'-[4-(trifluoromethyl)phenyl]-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione is sourced from PubChem (CID 3849118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).