1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one

C20H14ClNO3S — CID 54584569

IUPAC1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one
SMILESO=C(c1cccs1)C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C20H14ClNO3S/c21-14-9-7-13(8-10-14)12-22-16-5-2-1-4-15(16)20(25,19(22)24)18(23)17-6-3-11-26-17/h1-11,25H,12H2
InChIKeyMAWNHFCDCYPWDV-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.02
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one

1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one (PubChem CID 54584569) has the molecular formula C20H14ClNO3S and a molecular weight of 383.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one
PubChem CID54584569
Molecular FormulaC20H14ClNO3S
Molecular Weight383.86 g/mol
Exact Mass383.04
IUPAC Name1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one
SMILESO=C(c1cccs1)C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C20H14ClNO3S/c21-14-9-7-13(8-10-14)12-22-16-5-2-1-4-15(16)20(25,19(22)24)18(23)17-6-3-11-26-17/h1-11,25H,12H2
InChIKeyMAWNHFCDCYPWDV-UHFFFAOYSA-N
XLogP4.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one (CID 54584569) is 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one is O=C(c1cccs1)C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one?
The InChIKey is MAWNHFCDCYPWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO3S/c21-14-9-7-13(8-10-14)12-22-16-5-2-1-4-15(16)20(25,19(22)24)18(23)17-6-3-11-26-17/h1-11,25H,12H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one?
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(thiophene-2-carbonyl)indol-2-one has a molecular weight of 383.86 g/mol, XLogP of 4.02, 4 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-(thiophene-2-carbonyl)indol-2-one is sourced from PubChem (CID 54584569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).