(2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C30H30N2O7 — CID 164566211

About (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 164566211) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 164566211
• Molecular Formula: C30H30N2O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: COc1cc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cc(OC)c1CN1C[C@H](O)C[C@@H]1C(=O)O
• InChI: InChI=1S/C30H30N2O7/c1-36-27-13-19(14-28(37-2)23(27)17-31-16-20(33)15-25(31)30(34)35)32-9-8-22-21(4-3-5-24(22)32)18-6-7-26-29(12-18)39-11-10-38-26/h3-9,12-14,20,25,33H,10-11,15-17H2,1-2H3,(H,34,35)/t20-,25-/m1/s1
• InChIKey: ZOEQWUAYCCVLID-CJFMBICVSA-N
• XLogP: 4.11
• TPSA: 102.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 164566211) is (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is COc1cc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cc(OC)c1CN1C[C@H](O)C[C@@H]1C(=O)O.

What is the InChIKey of (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is ZOEQWUAYCCVLID-CJFMBICVSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-36-27-13-19(14-28(37-2)23(27)17-31-16-20(33)15-25(31)30(34)35)32-9-8-22-21(4-3-5-24(22)32)18-6-7-26-29(12-18)39-11-10-38-26/h3-9,12-14,20,25,33H,10-11,15-17H2,1-2H3,(H,34,35)/t20-,25-/m1/s1.

What are the key properties of (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 530.58 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164566211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).