3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one

C23H20F3NO — CID 162398700

IUPAC3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one
SMILESCCCCC1=C(C(F)(F)F)C(=O)CC12C(c1ccccc1)=Nc1ccccc12
InChIInChI=1S/C23H20F3NO/c1-2-3-11-17-20(23(24,25)26)19(28)14-22(17)16-12-7-8-13-18(16)27-21(22)15-9-5-4-6-10-15/h4-10,12-13H,2-3,11,14H2,1H3
InChIKeyGMRSKVCVBOZWHY-UHFFFAOYSA-N
MW383.41 g/mol
LogP6.08
Rot. Bonds4

About 3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one

3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one (PubChem CID 162398700) has the molecular formula C23H20F3NO and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one.

Molecular Properties

Compound Name3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one
PubChem CID162398700
Molecular FormulaC23H20F3NO
Molecular Weight383.41 g/mol
Exact Mass383.15
IUPAC Name3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one
SMILESCCCCC1=C(C(F)(F)F)C(=O)CC12C(c1ccccc1)=Nc1ccccc12
InChIInChI=1S/C23H20F3NO/c1-2-3-11-17-20(23(24,25)26)19(28)14-22(17)16-12-7-8-13-18(16)27-21(22)15-9-5-4-6-10-15/h4-10,12-13H,2-3,11,14H2,1H3
InChIKeyGMRSKVCVBOZWHY-UHFFFAOYSA-N
XLogP6.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.41
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one?
The IUPAC name of 3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one (CID 162398700) is 3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one.
What is the SMILES notation for 3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one?
The canonical SMILES for 3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one is CCCCC1=C(C(F)(F)F)C(=O)CC12C(c1ccccc1)=Nc1ccccc12.
What is the InChIKey of 3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one?
The InChIKey is GMRSKVCVBOZWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO/c1-2-3-11-17-20(23(24,25)26)19(28)14-22(17)16-12-7-8-13-18(16)27-21(22)15-9-5-4-6-10-15/h4-10,12-13H,2-3,11,14H2,1H3.
What are the key properties of 3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one?
3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one has a molecular weight of 383.41 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2'-phenyl-2-(trifluoromethyl)spiro[cyclopent-2-ene-4,3'-indole]-1-one is sourced from PubChem (CID 162398700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).