(3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide

C23H24F2N2O4S — CID 175443175

IUPAC(3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide
SMILESCC[C@]1(C)C(=O)N(c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCOS3)cc21
InChIInChI=1S/C23H24F2N2O4S/c1-4-22(2)17-12-14(19(28)26-23(3)10-11-30-32-23)8-9-18(17)27(20(22)29)15-6-5-7-16(13-15)31-21(24)25/h5-9,12-13,21H,4,10-11H2,1-3H3,(H,26,28)/t22-,23?/m0/s1
InChIKeyUPHRJYZWDNZZHB-NQCNTLBGSA-N
MW462.52 g/mol
LogP5.15
Rot. Bonds6

About (3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide

(3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide (PubChem CID 175443175) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 g/mol. Its IUPAC name is (3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide
PubChem CID175443175
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Name(3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide
SMILESCC[C@]1(C)C(=O)N(c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCOS3)cc21
InChIInChI=1S/C23H24F2N2O4S/c1-4-22(2)17-12-14(19(28)26-23(3)10-11-30-32-23)8-9-18(17)27(20(22)29)15-6-5-7-16(13-15)31-21(24)25/h5-9,12-13,21H,4,10-11H2,1-3H3,(H,26,28)/t22-,23?/m0/s1
InChIKeyUPHRJYZWDNZZHB-NQCNTLBGSA-N
XLogP5.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide?
The IUPAC name of (3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide (CID 175443175) is (3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide.
What is the SMILES notation for (3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide?
The canonical SMILES for (3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide is CC[C@]1(C)C(=O)N(c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCOS3)cc21.
What is the InChIKey of (3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide?
The InChIKey is UPHRJYZWDNZZHB-NQCNTLBGSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c1-4-22(2)17-12-14(19(28)26-23(3)10-11-30-32-23)8-9-18(17)27(20(22)29)15-6-5-7-16(13-15)31-21(24)25/h5-9,12-13,21H,4,10-11H2,1-3H3,(H,26,28)/t22-,23?/m0/s1.
What are the key properties of (3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide?
(3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide is sourced from PubChem (CID 175443175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).