(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C25H22ClNO5 — CID 40874933

IUPAC(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(OC)c1
InChIInChI=1S/C25H22ClNO5/c1-31-18-9-10-19(23(13-18)32-2)22(28)14-25(30)20-12-17(26)8-11-21(20)27(24(25)29)15-16-6-4-3-5-7-16/h3-13,30H,14-15H2,1-2H3/t25-/m0/s1
InChIKeyXMPIPCRWRQGDRJ-VWLOTQADSA-N
MW451.91 g/mol
LogP4.36
Rot. Bonds7

About (3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 40874933) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID40874933
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(OC)c1
InChIInChI=1S/C25H22ClNO5/c1-31-18-9-10-19(23(13-18)32-2)22(28)14-25(30)20-12-17(26)8-11-21(20)27(24(25)29)15-16-6-4-3-5-7-16/h3-13,30H,14-15H2,1-2H3/t25-/m0/s1
InChIKeyXMPIPCRWRQGDRJ-VWLOTQADSA-N
XLogP4.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4270638
(3R)-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40875569
5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3797721
(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40875833
5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 3811761
(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40878364
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1311083
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078057
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 3399275
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of (3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 40874933) is (3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(OC)c1.
What is the InChIKey of (3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is XMPIPCRWRQGDRJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-31-18-9-10-19(23(13-18)32-2)22(28)14-25(30)20-12-17(26)8-11-21(20)27(24(25)29)15-16-6-4-3-5-7-16/h3-13,30H,14-15H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 451.91 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 40874933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).