1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one

C23H20ClNO3S — CID 24816161

IUPAC1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one
SMILESCC(C)(C(=O)c1cccs1)C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C23H20ClNO3S/c1-22(2,20(26)19-8-5-13-29-19)23(28)17-6-3-4-7-18(17)25(21(23)27)14-15-9-11-16(24)12-10-15/h3-13,28H,14H2,1-2H3
InChIKeyUGQFKSWSUNHGDQ-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.05
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one

1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one (PubChem CID 24816161) has the molecular formula C23H20ClNO3S and a molecular weight of 425.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one
PubChem CID24816161
Molecular FormulaC23H20ClNO3S
Molecular Weight425.94 g/mol
Exact Mass425.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one
SMILESCC(C)(C(=O)c1cccs1)C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C23H20ClNO3S/c1-22(2,20(26)19-8-5-13-29-19)23(28)17-6-3-4-7-18(17)25(21(23)27)14-15-9-11-16(24)12-10-15/h3-13,28H,14H2,1-2H3
InChIKeyUGQFKSWSUNHGDQ-UHFFFAOYSA-N
XLogP5.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one (CID 24816161) is 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one is CC(C)(C(=O)c1cccs1)C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one?
The InChIKey is UGQFKSWSUNHGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3S/c1-22(2,20(26)19-8-5-13-29-19)23(28)17-6-3-4-7-18(17)25(21(23)27)14-15-9-11-16(24)12-10-15/h3-13,28H,14H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one?
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one has a molecular weight of 425.94 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-methyl-1-oxo-1-thiophen-2-ylpropan-2-yl)indol-2-one is sourced from PubChem (CID 24816161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).