5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol

C25H24F2N2OS — CID 145209299

IUPAC5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol
SMILESCC(c1ccccc1)c1cc(N)cc2c1NC(=O)C21CCC1.Fc1ccc(S)c(F)c1
InChIInChI=1S/C19H20N2O.C6H4F2S/c1-12(13-6-3-2-4-7-13)15-10-14(20)11-16-17(15)21-18(22)19(16)8-5-9-19;7-4-1-2-6(9)5(8)3-4/h2-4,6-7,10-12H,5,8-9,20H2,1H3,(H,21,22);1-3,9H
InChIKeySXTBTTWWMMHPHG-UHFFFAOYSA-N
MW438.54 g/mol
LogP6.05
Rot. Bonds2

About 5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol

5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol (PubChem CID 145209299) has the molecular formula C25H24F2N2OS and a molecular weight of 438.54 g/mol. Its IUPAC name is 5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol.

Molecular Properties

Compound Name5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol
PubChem CID145209299
Molecular FormulaC25H24F2N2OS
Molecular Weight438.54 g/mol
Exact Mass438.16
IUPAC Name5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol
SMILESCC(c1ccccc1)c1cc(N)cc2c1NC(=O)C21CCC1.Fc1ccc(S)c(F)c1
InChIInChI=1S/C19H20N2O.C6H4F2S/c1-12(13-6-3-2-4-7-13)15-10-14(20)11-16-17(15)21-18(22)19(16)8-5-9-19;7-4-1-2-6(9)5(8)3-4/h2-4,6-7,10-12H,5,8-9,20H2,1H3,(H,21,22);1-3,9H
InChIKeySXTBTTWWMMHPHG-UHFFFAOYSA-N
XLogP6.05
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol?
The IUPAC name of 5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol (CID 145209299) is 5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol.
What is the SMILES notation for 5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol?
The canonical SMILES for 5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol is CC(c1ccccc1)c1cc(N)cc2c1NC(=O)C21CCC1.Fc1ccc(S)c(F)c1.
What is the InChIKey of 5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol?
The InChIKey is SXTBTTWWMMHPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O.C6H4F2S/c1-12(13-6-3-2-4-7-13)15-10-14(20)11-16-17(15)21-18(22)19(16)8-5-9-19;7-4-1-2-6(9)5(8)3-4/h2-4,6-7,10-12H,5,8-9,20H2,1H3,(H,21,22);1-3,9H.
What are the key properties of 5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol?
5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol has a molecular weight of 438.54 g/mol, XLogP of 6.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(1-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol is sourced from PubChem (CID 145209299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).