4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid

C35H40N2O5 — CID 19024746

About 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid

4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19024746) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid
• PubChem CID: 19024746
• Molecular Formula: C35H40N2O5
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.29
• IUPAC Name: 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid
• SMILES: CCN(CC)C(=O)C(Oc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1)c1ccc(CC(C)C)cc1
• InChI: InChI=1S/C35H40N2O5/c1-5-36(6-2)35(41)34(26-18-16-25(17-19-26)21-24(3)4)42-28-12-9-11-27(22-28)33(40)30-23-37(20-10-15-32(38)39)31-14-8-7-13-29(30)31/h7-9,11-14,16-19,22-24,34H,5-6,10,15,20-21H2,1-4H3,(H,38,39)
• InChIKey: RZGOAMIFAJNILV-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid (CID 19024746) is 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid?

The canonical SMILES for 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid is CCN(CC)C(=O)C(Oc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1)c1ccc(CC(C)C)cc1.

What is the InChIKey of 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid?

The InChIKey is RZGOAMIFAJNILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O5/c1-5-36(6-2)35(41)34(26-18-16-25(17-19-26)21-24(3)4)42-28-12-9-11-27(22-28)33(40)30-23-37(20-10-15-32(38)39)31-14-8-7-13-29(30)31/h7-9,11-14,16-19,22-24,34H,5-6,10,15,20-21H2,1-4H3,(H,38,39).

What are the key properties of 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid?

4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 568.71 g/mol, XLogP of 6.92, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19024746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).