(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one

C22H18FNO3S — CID 9350047

IUPAC(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)s1
InChIInChI=1S/C22H18FNO3S/c1-14-6-11-20(28-14)19(25)12-22(27)17-4-2-3-5-18(17)24(21(22)26)13-15-7-9-16(23)10-8-15/h2-11,27H,12-13H2,1H3/t22-/m0/s1
InChIKeyTUKBOULYTQAQCN-QFIPXVFZSA-N
MW395.46 g/mol
LogP4.20
Rot. Bonds5

About (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one

(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (PubChem CID 9350047) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
PubChem CID9350047
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Name(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)s1
InChIInChI=1S/C22H18FNO3S/c1-14-6-11-20(28-14)19(25)12-22(27)17-4-2-3-5-18(17)24(21(22)26)13-15-7-9-16(23)10-8-15/h2-11,27H,12-13H2,1H3/t22-/m0/s1
InChIKeyTUKBOULYTQAQCN-QFIPXVFZSA-N
XLogP4.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (CID 9350047) is (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)s1.
What is the InChIKey of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The InChIKey is TUKBOULYTQAQCN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18FNO3S/c1-14-6-11-20(28-14)19(25)12-22(27)17-4-2-3-5-18(17)24(21(22)26)13-15-7-9-16(23)10-8-15/h2-11,27H,12-13H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one has a molecular weight of 395.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 9350047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).