ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H32N2O11 — CID 71455367

About ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 71455367) has the molecular formula C23H32N2O11 and a molecular weight of 512.51 g/mol. Its IUPAC name is ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 71455367
• Molecular Formula: C23H32N2O11
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.20
• IUPAC Name: ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCOC(=O)CCC1CNc2cccc(OC(=O)N(C)CC)c21.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H24N2O4.C6H8O7/c1-4-19(3)17(21)23-14-8-6-7-13-16(14)12(11-18-13)9-10-15(20)22-5-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-8,12,18H,4-5,9-11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: UQCHUGQYUQVCDJ-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 200.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 71455367) is ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOC(=O)CCC1CNc2cccc(OC(=O)N(C)CC)c21.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is UQCHUGQYUQVCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.C6H8O7/c1-4-19(3)17(21)23-14-8-6-7-13-16(14)12(11-18-13)9-10-15(20)22-5-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-8,12,18H,4-5,9-11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?

ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 512.51 g/mol, XLogP of 1.74, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 71455367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).