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

C25H21Cl2NO5 — CID 40875833

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

(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 40875833) has the molecular formula C25H21Cl2NO5 and a molecular weight of 486.35 g/mol. Its IUPAC name is (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

• Compound Name: (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
• PubChem CID: 40875833
• Molecular Formula: C25H21Cl2NO5
• Molecular Weight: 486.35 g/mol
• Exact Mass: 485.08
• IUPAC Name: (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
• SMILES: COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c(OC)c1
• InChI: InChI=1S/C25H21Cl2NO5/c1-32-17-8-9-18(23(12-17)33-2)22(29)13-25(31)19-11-16(26)7-10-21(19)28(24(25)30)14-15-5-3-4-6-20(15)27/h3-12,31H,13-14H2,1-2H3/t25-/m0/s1
• InChIKey: MSBGGIXJUQAXCM-VWLOTQADSA-N
• XLogP: 5.02
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.35
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?

The IUPAC name of (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 40875833) is (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

What is the SMILES notation for (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?

The canonical SMILES for (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)c(OC)c1.

What is the InChIKey of (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?

The InChIKey is MSBGGIXJUQAXCM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21Cl2NO5/c1-32-17-8-9-18(23(12-17)33-2)22(29)13-25(31)19-11-16(26)7-10-21(19)28(24(25)30)14-15-5-3-4-6-20(15)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-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?

(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 486.35 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 40875833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).