4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid

C33H35N3O6 — CID 150079255

About 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 150079255) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
• PubChem CID: 150079255
• Molecular Formula: C33H35N3O6
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.25
• IUPAC Name: 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
• SMILES: COc1cc(Cc2c(C(C)(C)COc3cccc4nc(C)c(C(=O)O)c(N)c34)[nH]c3ccccc23)ccc1OCCO
• InChI: InChI=1S/C33H35N3O6/c1-19-28(32(38)39)30(34)29-24(35-19)10-7-11-26(29)42-18-33(2,3)31-22(21-8-5-6-9-23(21)36-31)16-20-12-13-25(41-15-14-37)27(17-20)40-4/h5-13,17,36-37H,14-16,18H2,1-4H3,(H2,34,35)(H,38,39)
• InChIKey: DQXKJKDJPARUJU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 139.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?

The IUPAC name of 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid (CID 150079255) is 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid.

What is the SMILES notation for 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?

The canonical SMILES for 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid is COc1cc(Cc2c(C(C)(C)COc3cccc4nc(C)c(C(=O)O)c(N)c34)[nH]c3ccccc23)ccc1OCCO.

What is the InChIKey of 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?

The InChIKey is DQXKJKDJPARUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-19-28(32(38)39)30(34)29-24(35-19)10-7-11-26(29)42-18-33(2,3)31-22(21-8-5-6-9-23(21)36-31)16-20-12-13-25(41-15-14-37)27(17-20)40-4/h5-13,17,36-37H,14-16,18H2,1-4H3,(H2,34,35)(H,38,39).

What are the key properties of 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?

4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 569.66 g/mol, XLogP of 5.63, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[2-[3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1H-indol-2-yl]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 150079255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).