3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid

C32H36N2O6 — CID 175766130

About 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid

3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid (PubChem CID 175766130) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid
• PubChem CID: 175766130
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid
• SMILES: CCn1c(-c2ccccc2COC)c(CC(C)(C)CO)c2cc(-c3cc(CCC(=O)O)cc([N+](=O)[O-])c3)ccc21
• InChI: InChI=1S/C32H36N2O6/c1-5-33-29-12-11-22(24-14-21(10-13-30(36)37)15-25(16-24)34(38)39)17-27(29)28(18-32(2,3)20-35)31(33)26-9-7-6-8-23(26)19-40-4/h6-9,11-12,14-17,35H,5,10,13,18-20H2,1-4H3,(H,36,37)
• InChIKey: LBDGEOWXZPZFJH-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 114.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid?

The IUPAC name of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid (CID 175766130) is 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid.

What is the SMILES notation for 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid?

The canonical SMILES for 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid is CCn1c(-c2ccccc2COC)c(CC(C)(C)CO)c2cc(-c3cc(CCC(=O)O)cc([N+](=O)[O-])c3)ccc21.

What is the InChIKey of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid?

The InChIKey is LBDGEOWXZPZFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-5-33-29-12-11-22(24-14-21(10-13-30(36)37)15-25(16-24)34(38)39)17-27(29)28(18-32(2,3)20-35)31(33)26-9-7-6-8-23(26)19-40-4/h6-9,11-12,14-17,35H,5,10,13,18-20H2,1-4H3,(H,36,37).

What are the key properties of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid?

3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid has a molecular weight of 544.65 g/mol, XLogP of 6.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid is sourced from PubChem (CID 175766130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).