N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane

C31H32F3N3O3S — CID 162389893

IUPACN-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane
SMILESCC.Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1.O=C1c2ccccc2C(=O)N1CCS(=O)NCC1CCC1
InChIInChI=1S/C15H18N2O3S.C14H8F3N.C2H6/c18-14-12-6-1-2-7-13(12)15(19)17(14)8-9-21(20)16-10-11-4-3-5-11;15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;1-2/h1-2,6-7,11,16H,3-5,8-10H2;1-7,18H;1-2H3
InChIKeyCRCNFCJSAXAPFL-UHFFFAOYSA-N
MW583.68 g/mol
LogP6.61
Rot. Bonds7

About N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane

N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane (PubChem CID 162389893) has the molecular formula C31H32F3N3O3S and a molecular weight of 583.68 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane
PubChem CID162389893
Molecular FormulaC31H32F3N3O3S
Molecular Weight583.68 g/mol
Exact Mass583.21
IUPAC NameN-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane
SMILESCC.Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1.O=C1c2ccccc2C(=O)N1CCS(=O)NCC1CCC1
InChIInChI=1S/C15H18N2O3S.C14H8F3N.C2H6/c18-14-12-6-1-2-7-13(12)15(19)17(14)8-9-21(20)16-10-11-4-3-5-11;15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;1-2/h1-2,6-7,11,16H,3-5,8-10H2;1-7,18H;1-2H3
InChIKeyCRCNFCJSAXAPFL-UHFFFAOYSA-N
XLogP6.61
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane?
The IUPAC name of N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane (CID 162389893) is N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane.
What is the SMILES notation for N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane?
The canonical SMILES for N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane is CC.Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1.O=C1c2ccccc2C(=O)N1CCS(=O)NCC1CCC1.
What is the InChIKey of N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane?
The InChIKey is CRCNFCJSAXAPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S.C14H8F3N.C2H6/c18-14-12-6-1-2-7-13(12)15(19)17(14)8-9-21(20)16-10-11-4-3-5-11;15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;1-2/h1-2,6-7,11,16H,3-5,8-10H2;1-7,18H;1-2H3.
What are the key properties of N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane?
N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane has a molecular weight of 583.68 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-2-(1,3-dioxoisoindol-2-yl)ethanesulfinamide;5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane is sourced from PubChem (CID 162389893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).