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

C21H16ClNO3S — CID 2915811

IUPAC1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccs1
InChIInChI=1S/C21H16ClNO3S/c22-15-9-7-14(8-10-15)13-23-17-5-2-1-4-16(17)21(26,20(23)25)12-18(24)19-6-3-11-27-19/h1-11,26H,12-13H2
InChIKeyPLLRUGKWZRYBCH-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.41
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one (PubChem CID 2915811) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
PubChem CID2915811
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccs1
InChIInChI=1S/C21H16ClNO3S/c22-15-9-7-14(8-10-15)13-23-17-5-2-1-4-16(17)21(26,20(23)25)12-18(24)19-6-3-11-27-19/h1-11,26H,12-13H2
InChIKeyPLLRUGKWZRYBCH-UHFFFAOYSA-N
XLogP4.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.41
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-oxo-2-thiophen-2-ylethyl)indol-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one (CID 2915811) is 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one is O=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccs1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one?
The InChIKey is PLLRUGKWZRYBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c22-15-9-7-14(8-10-15)13-23-17-5-2-1-4-16(17)21(26,20(23)25)12-18(24)19-6-3-11-27-19/h1-11,26H,12-13H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one?
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one has a molecular weight of 397.88 g/mol, XLogP of 4.41, 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-oxo-2-thiophen-2-ylethyl)indol-2-one is sourced from PubChem (CID 2915811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).