2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate

C30H36N2O11 — CID 171671254

About 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate

2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate (PubChem CID 171671254) has the molecular formula C30H36N2O11 and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate
• PubChem CID: 171671254
• Molecular Formula: C30H36N2O11
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.23
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate
• SMILES: COC(=O)Cn1cc(CN2CCC(O)(c3ccccc3OC)CC2)c2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H28N2O4.C6H8O7/c1-29-22-10-6-4-8-20(22)24(28)11-13-25(14-12-24)15-18-16-26(17-23(27)30-2)21-9-5-3-7-19(18)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-10,16,28H,11-15,17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: XOJTUXMYEBXDRR-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 196.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate (CID 171671254) is 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(CN2CCC(O)(c3ccccc3OC)CC2)c2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate?

The InChIKey is XOJTUXMYEBXDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4.C6H8O7/c1-29-22-10-6-4-8-20(22)24(28)11-13-25(14-12-24)15-18-16-26(17-23(27)30-2)21-9-5-3-7-19(18)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-10,16,28H,11-15,17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate?

2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate has a molecular weight of 600.62 g/mol, XLogP of 2.06, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate is sourced from PubChem (CID 171671254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).