2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid

C24H19Cl2NO4 — CID 4015261

About 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid

2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 4015261) has the molecular formula C24H19Cl2NO4 and a molecular weight of 456.33 g/mol. Its IUPAC name is 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
• PubChem CID: 4015261
• Molecular Formula: C24H19Cl2NO4
• Molecular Weight: 456.33 g/mol
• Exact Mass: 455.07
• IUPAC Name: 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
• SMILES: COc1cc(-c2[nH]c3cc(Cl)cc(Cl)c3c2CC(=O)O)ccc1OCc1ccccc1
• InChI: InChI=1S/C24H19Cl2NO4/c1-30-21-9-15(7-8-20(21)31-13-14-5-3-2-4-6-14)24-17(12-22(28)29)23-18(26)10-16(25)11-19(23)27-24/h2-11,27H,12-13H2,1H3,(H,28,29)
• InChIKey: XMFHEYZXHKCDJO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 71.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.33
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid?

The IUPAC name of 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid (CID 4015261) is 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid.

What is the SMILES notation for 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid?

The canonical SMILES for 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid is COc1cc(-c2[nH]c3cc(Cl)cc(Cl)c3c2CC(=O)O)ccc1OCc1ccccc1.

What is the InChIKey of 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid?

The InChIKey is XMFHEYZXHKCDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2NO4/c1-30-21-9-15(7-8-20(21)31-13-14-5-3-2-4-6-14)24-17(12-22(28)29)23-18(26)10-16(25)11-19(23)27-24/h2-11,27H,12-13H2,1H3,(H,28,29).

What are the key properties of 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid?

2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 456.33 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4015261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).