(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C25H21Cl2NO3 — CID 40875858

IUPAC(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCc1ccc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c1
InChIInChI=1S/C25H21Cl2NO3/c1-15-7-8-16(2)19(11-15)23(29)13-25(31)20-12-18(26)9-10-22(20)28(24(25)30)14-17-5-3-4-6-21(17)27/h3-12,31H,13-14H2,1-2H3/t25-/m0/s1
InChIKeyZAHGIVYTVGQUQY-VWLOTQADSA-N
MW454.35 g/mol
LogP5.62
Rot. Bonds5

About (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 40875858) has the molecular formula C25H21Cl2NO3 and a molecular weight of 454.35 g/mol. Its IUPAC name is (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID40875858
Molecular FormulaC25H21Cl2NO3
Molecular Weight454.35 g/mol
Exact Mass453.09
IUPAC Name(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCc1ccc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c1
InChIInChI=1S/C25H21Cl2NO3/c1-15-7-8-16(2)19(11-15)23(29)13-25(31)20-12-18(26)9-10-22(20)28(24(25)30)14-17-5-3-4-6-21(17)27/h3-12,31H,13-14H2,1-2H3/t25-/m0/s1
InChIKeyZAHGIVYTVGQUQY-VWLOTQADSA-N
XLogP5.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one with MolForge

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Related Compounds

5-chloro-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 66523007
(3R)-1-[(2-chlorophenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 7444630
5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 4522231
5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 3850844
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874882
(3R)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1425740
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082
(3R)-5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 40875805
(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40875833
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 40796601

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 40875858) is (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is Cc1ccc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c1.
What is the InChIKey of (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is ZAHGIVYTVGQUQY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21Cl2NO3/c1-15-7-8-16(2)19(11-15)23(29)13-25(31)20-12-18(26)9-10-22(20)28(24(25)30)14-17-5-3-4-6-21(17)27/h3-12,31H,13-14H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 454.35 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 40875858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).