2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate

C25H26N4O9 — CID 68748732

About 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate

2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate (PubChem CID 68748732) has the molecular formula C25H26N4O9 and a molecular weight of 526.50 g/mol. Its IUPAC name is 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate.

Molecular Properties

• Compound Name: 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
• PubChem CID: 68748732
• Molecular Formula: C25H26N4O9
• Molecular Weight: 526.50 g/mol
• Exact Mass: 526.17
• IUPAC Name: 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
• SMILES: N#Cc1ccc2[nH]c(OC(=O)CC(O)(CC(=O)O)C(=O)O)c(-c3ccc(CN4CCOCC4)cn3)c2c1.O
• InChI: InChI=1S/C25H24N4O8.H2O/c26-12-15-1-3-18-17(9-15)22(19-4-2-16(13-27-19)14-29-5-7-36-8-6-29)23(28-18)37-21(32)11-25(35,24(33)34)10-20(30)31;/h1-4,9,13,28,35H,5-8,10-11,14H2,(H,30,31)(H,33,34);1H2
• InChIKey: PLUQICOVLFGMQI-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 217.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.50
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate?

The IUPAC name of 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate (CID 68748732) is 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate.

What is the SMILES notation for 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate?

The canonical SMILES for 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate is N#Cc1ccc2[nH]c(OC(=O)CC(O)(CC(=O)O)C(=O)O)c(-c3ccc(CN4CCOCC4)cn3)c2c1.O.

What is the InChIKey of 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate?

The InChIKey is PLUQICOVLFGMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O8.H2O/c26-12-15-1-3-18-17(9-15)22(19-4-2-16(13-27-19)14-29-5-7-36-8-6-29)23(28-18)37-21(32)11-25(35,24(33)34)10-20(30)31;/h1-4,9,13,28,35H,5-8,10-11,14H2,(H,30,31)(H,33,34);1H2.

What are the key properties of 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate?

2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate has a molecular weight of 526.50 g/mol, XLogP of 0.69, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-cyano-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate is sourced from PubChem (CID 68748732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).