1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid

C27H26N2O7 — CID 71285508

About 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid

1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid (PubChem CID 71285508) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid
• PubChem CID: 71285508
• Molecular Formula: C27H26N2O7
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.17
• IUPAC Name: 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid
• SMILES: COc1ccc(Cn2c3c(c(O)c(C(=O)O)c2=O)CCc2cc4c(cc2-3)cc(CO)n4C)c(OC)c1
• InChI: InChI=1S/C27H26N2O7/c1-28-17(13-30)8-16-9-20-14(10-21(16)28)5-7-19-24(20)29(26(32)23(25(19)31)27(33)34)12-15-4-6-18(35-2)11-22(15)36-3/h4,6,8-11,30-31H,5,7,12-13H2,1-3H3,(H,33,34)
• InChIKey: WUZPWPNBOQIPDC-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 123.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid?

The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid (CID 71285508) is 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid?

The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid is COc1ccc(Cn2c3c(c(O)c(C(=O)O)c2=O)CCc2cc4c(cc2-3)cc(CO)n4C)c(OC)c1.

What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid?

The InChIKey is WUZPWPNBOQIPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-28-17(13-30)8-16-9-20-14(10-21(16)28)5-7-19-24(20)29(26(32)23(25(19)31)27(33)34)12-15-4-6-18(35-2)11-22(15)36-3/h4,6,8-11,30-31H,5,7,12-13H2,1-3H3,(H,33,34).

What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid?

1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid has a molecular weight of 490.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid is sourced from PubChem (CID 71285508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).