2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate

C27H28ClN3O9 — CID 139049778

About 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate

2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate (PubChem CID 139049778) has the molecular formula C27H28ClN3O9 and a molecular weight of 573.99 g/mol. Its IUPAC name is 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate.

Molecular Properties

• Compound Name: 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate
• PubChem CID: 139049778
• Molecular Formula: C27H28ClN3O9
• Molecular Weight: 573.99 g/mol
• Exact Mass: 573.15
• IUPAC Name: 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate
• SMILES: COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.NC(=O)c1cccnc1.O.O
• InChI: InChI=1S/C21H18ClNO6.C6H6N2O.2H2O/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13;7-6(9)5-2-1-3-8-4-5;;/h3-9H,10-11H2,1-2H3,(H,24,25);1-4H,(H2,7,9);2*1H2
• InChIKey: FQTKDXPZNGCCQI-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 213.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.99
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate?

The IUPAC name of 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate (CID 139049778) is 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate.

What is the SMILES notation for 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate?

The canonical SMILES for 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate is COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.NC(=O)c1cccnc1.O.O.

What is the InChIKey of 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate?

The InChIKey is FQTKDXPZNGCCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO6.C6H6N2O.2H2O/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13;7-6(9)5-2-1-3-8-4-5;;/h3-9H,10-11H2,1-2H3,(H,24,25);1-4H,(H2,7,9);2*1H2.

What are the key properties of 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate?

2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate has a molecular weight of 573.99 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate is sourced from PubChem (CID 139049778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).