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

C32H39N3O10 — CID 171670485

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

N-cyclopropyl-2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670485) has the molecular formula C32H39N3O10 and a molecular weight of 625.68 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670485
• Molecular Formula: C32H39N3O10
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.26
• IUPAC Name: N-cyclopropyl-2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: COc1ccccc1C1(O)CCN(Cc2cn(CC(=O)NC3CC3)c3ccccc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C26H31N3O3.C6H8O7/c1-32-24-9-5-3-7-22(24)26(31)12-14-28(15-13-26)16-19-17-29(18-25(30)27-20-10-11-20)23-8-4-2-6-21(19)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,17,20,31H,10-16,18H2,1H3,(H,27,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: NKYIQOIZBZTIOS-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 198.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670485) is N-cyclopropyl-2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

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

The canonical SMILES for N-cyclopropyl-2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1ccccc1C1(O)CCN(Cc2cn(CC(=O)NC3CC3)c3ccccc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

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

The InChIKey is NKYIQOIZBZTIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3.C6H8O7/c1-32-24-9-5-3-7-22(24)26(31)12-14-28(15-13-26)16-19-17-29(18-25(30)27-20-10-11-20)23-8-4-2-6-21(19)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,17,20,31H,10-16,18H2,1H3,(H,27,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

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

N-cyclopropyl-2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 625.68 g/mol, XLogP of 2.16, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).