5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol

C17H17F2N3OS — CID 145209280

IUPAC5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol
SMILESFc1ccc(S)c(F)c1.Nc1cc(N)c2c(c1)C1(CCC1)C(=O)N2
InChIInChI=1S/C11H13N3O.C6H4F2S/c12-6-4-7-9(8(13)5-6)14-10(15)11(7)2-1-3-11;7-4-1-2-6(9)5(8)3-4/h4-5H,1-3,12-13H2,(H,14,15);1-3,9H
InChIKeyBWRIADQLKMSOEL-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.48
Rot. Bonds

About 5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol

5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol (PubChem CID 145209280) has the molecular formula C17H17F2N3OS and a molecular weight of 349.41 g/mol. Its IUPAC name is 5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol.

Molecular Properties

Compound Name5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol
PubChem CID145209280
Molecular FormulaC17H17F2N3OS
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol
SMILESFc1ccc(S)c(F)c1.Nc1cc(N)c2c(c1)C1(CCC1)C(=O)N2
InChIInChI=1S/C11H13N3O.C6H4F2S/c12-6-4-7-9(8(13)5-6)14-10(15)11(7)2-1-3-11;7-4-1-2-6(9)5(8)3-4/h4-5H,1-3,12-13H2,(H,14,15);1-3,9H
InChIKeyBWRIADQLKMSOEL-UHFFFAOYSA-N
XLogP3.48
TPSA81.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-(ethylamino)-5-fluoro-3-methyl-3-phenyl-1H-indol-2-one
CID 178321688
5,6-Diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one
CID 59300770
5,6-Diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one
CID 59300915
N-(7-ethyl-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide
CID 118169093
2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide
CID 118169099
2,4-difluoro-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)benzenesulfonamide
CID 118169107
N-(7-cyclopropyl-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide
CID 118169109
N-(7-benzyl-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide
CID 118169119
4-fluoro-N-(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclobutane]-5-yl)benzenesulfonamide
CID 118169163
2,4-difluoro-N-(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclobutane]-5-yl)benzenesulfonamide
CID 118169197
5-amino-7-[(4-fluorophenyl)methyl]spiro[1H-indole-3,1'-cyclobutane]-2-one
CID 118186301
2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide
CID 118186302

Frequently Asked Questions

What is the IUPAC name of 5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol?
The IUPAC name of 5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol (CID 145209280) is 5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol.
What is the SMILES notation for 5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol?
The canonical SMILES for 5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol is Fc1ccc(S)c(F)c1.Nc1cc(N)c2c(c1)C1(CCC1)C(=O)N2.
What is the InChIKey of 5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol?
The InChIKey is BWRIADQLKMSOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O.C6H4F2S/c12-6-4-7-9(8(13)5-6)14-10(15)11(7)2-1-3-11;7-4-1-2-6(9)5(8)3-4/h4-5H,1-3,12-13H2,(H,14,15);1-3,9H.
What are the key properties of 5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol?
5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol has a molecular weight of 349.41 g/mol, XLogP of 3.48, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diaminospiro[1H-indole-3,1'-cyclobutane]-2-one;2,4-difluorobenzenethiol is sourced from PubChem (CID 145209280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).