2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C30H30N2O8 — CID 164566273

About 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 164566273) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 164566273
• Molecular Formula: C30H30N2O8
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.20
• IUPAC Name: 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1cc(C(=O)n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cc(OC)c1CNC(C)(CO)C(=O)O
• InChI: InChI=1S/C30H30N2O8/c1-30(17-33,29(35)36)31-16-22-25(37-2)14-19(15-26(22)38-3)28(34)32-10-9-21-20(5-4-6-23(21)32)18-7-8-24-27(13-18)40-12-11-39-24/h4-10,13-15,31,33H,11-12,16-17H2,1-3H3,(H,35,36)
• InChIKey: BWKIIEFRTSNBPX-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 128.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 164566273) is 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is COc1cc(C(=O)n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cc(OC)c1CNC(C)(CO)C(=O)O.

What is the InChIKey of 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is BWKIIEFRTSNBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8/c1-30(17-33,29(35)36)31-16-22-25(37-2)14-19(15-26(22)38-3)28(34)32-10-9-21-20(5-4-6-23(21)32)18-7-8-24-27(13-18)40-12-11-39-24/h4-10,13-15,31,33H,11-12,16-17H2,1-3H3,(H,35,36).

What are the key properties of 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 546.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 164566273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).