3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

C22H17BrClNO3S — CID 2950373

IUPAC3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(Br)s3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H17BrClNO3S/c1-13-2-4-14(5-3-13)12-25-17-7-6-15(24)10-16(17)22(28,21(25)27)11-18(26)19-8-9-20(23)29-19/h2-10,28H,11-12H2,1H3
InChIKeyJVRCHLSYYWMWKH-UHFFFAOYSA-N
MW490.81 g/mol
LogP5.48
Rot. Bonds5

About 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (PubChem CID 2950373) has the molecular formula C22H17BrClNO3S and a molecular weight of 490.81 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
PubChem CID2950373
Molecular FormulaC22H17BrClNO3S
Molecular Weight490.81 g/mol
Exact Mass488.98
IUPAC Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(Br)s3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H17BrClNO3S/c1-13-2-4-14(5-3-13)12-25-17-7-6-15(24)10-16(17)22(28,21(25)27)11-18(26)19-8-9-20(23)29-19/h2-10,28H,11-12H2,1H3
InChIKeyJVRCHLSYYWMWKH-UHFFFAOYSA-N
XLogP5.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 6589583
5-bromo-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 17077780
(3R)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 7013982
(3S)-5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 92853040
5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 3569281
(3R)-5-chloro-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 1259352
(3R)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 40875468
(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 95731445
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 3753685
5-bromo-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 6499706
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2925747

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (CID 2950373) is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is Cc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(Br)s3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The InChIKey is JVRCHLSYYWMWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClNO3S/c1-13-2-4-14(5-3-13)12-25-17-7-6-15(24)10-16(17)22(28,21(25)27)11-18(26)19-8-9-20(23)29-19/h2-10,28H,11-12H2,1H3.
What are the key properties of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one has a molecular weight of 490.81 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 2950373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).