ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid

C33H38N2O7 — CID 70237299

About ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid

ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid (PubChem CID 70237299) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid.

Molecular Properties

• Compound Name: ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid
• PubChem CID: 70237299
• Molecular Formula: C33H38N2O7
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.27
• IUPAC Name: ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid
• SMILES: CCO.COc1cc(Cn2c(-c3ccc(OCCN4CCCC4)cc3)cc3ccccc32)ccc1COC(=O)C(=O)O
• InChI: InChI=1S/C31H32N2O6.C2H6O/c1-37-29-18-22(8-9-25(29)21-39-31(36)30(34)35)20-33-27-7-3-2-6-24(27)19-28(33)23-10-12-26(13-11-23)38-17-16-32-14-4-5-15-32;1-2-3/h2-3,6-13,18-19H,4-5,14-17,20-21H2,1H3,(H,34,35);3H,2H2,1H3
• InChIKey: YJBULULIYTZNMZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 110.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid?

The IUPAC name of ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid (CID 70237299) is ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid.

What is the SMILES notation for ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid?

The canonical SMILES for ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid is CCO.COc1cc(Cn2c(-c3ccc(OCCN4CCCC4)cc3)cc3ccccc32)ccc1COC(=O)C(=O)O.

What is the InChIKey of ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid?

The InChIKey is YJBULULIYTZNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6.C2H6O/c1-37-29-18-22(8-9-25(29)21-39-31(36)30(34)35)20-33-27-7-3-2-6-24(27)19-28(33)23-10-12-26(13-11-23)38-17-16-32-14-4-5-15-32;1-2-3/h2-3,6-13,18-19H,4-5,14-17,20-21H2,1H3,(H,34,35);3H,2H2,1H3.

What are the key properties of ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid?

ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid has a molecular weight of 574.67 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;2-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indol-1-yl]methyl]phenyl]methoxy]-2-oxoacetic acid is sourced from PubChem (CID 70237299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).