3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid

C34H38N2O9 — CID 18731784

About 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid (PubChem CID 18731784) has the molecular formula C34H38N2O9 and a molecular weight of 618.68 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 18731784
• Molecular Formula: C34H38N2O9
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.26
• IUPAC Name: 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2)n(Cc2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc12
• InChI: InChI=1S/C34H38N2O9/c1-20-26-18-23(37)8-13-27(26)36(19-21-4-9-24(10-5-21)43-17-16-35-14-2-3-15-35)28(20)22-6-11-25(12-7-22)44-34-31(40)29(38)30(39)32(45-34)33(41)42/h4-13,18,29-32,34,37-40H,2-3,14-17,19H2,1H3,(H,41,42)
• InChIKey: XBWMMPLZHKZKKG-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 154.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid (CID 18731784) is 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid is Cc1c(-c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2)n(Cc2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc12.

What is the InChIKey of 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?

The InChIKey is XBWMMPLZHKZKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O9/c1-20-26-18-23(37)8-13-27(26)36(19-21-4-9-24(10-5-21)43-17-16-35-14-2-3-15-35)28(20)22-6-11-25(12-7-22)44-34-31(40)29(38)30(39)32(45-34)33(41)42/h4-13,18,29-32,34,37-40H,2-3,14-17,19H2,1H3,(H,41,42).

What are the key properties of 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 618.68 g/mol, XLogP of 3.12, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 18731784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).