bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate

C44H44F2N4O8 — CID 87891952

IUPACbis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate
SMILESCOc1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)OC(=O)C(=O)ON(CCCc1c[nH]c3ccc(F)cc13)C1COc3cccc(OC)c3C1)CO2
InChIInChI=1S/C44H44F2N4O8/c1-53-39-9-3-11-41-35(39)21-31(25-55-41)49(17-5-7-27-23-47-37-15-13-29(45)19-33(27)37)57-43(51)44(52)58-50(32-22-36-40(54-2)10-4-12-42(36)56-26-32)18-6-8-28-24-48-38-16-14-30(46)20-34(28)38/h3-4,9-16,19-20,23-24,31-32,47-48H,5-8,17-18,21-22,25-26H2,1-2H3
InChIKeyRRSYGXQIVKXZDU-UHFFFAOYSA-N
MW794.85 g/mol
LogP7.04
Rot. Bonds14

About bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate

bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate (PubChem CID 87891952) has the molecular formula C44H44F2N4O8 and a molecular weight of 794.85 g/mol. Its IUPAC name is bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate.

Molecular Properties

Compound Namebis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate
PubChem CID87891952
Molecular FormulaC44H44F2N4O8
Molecular Weight794.85 g/mol
Exact Mass794.31
IUPAC Namebis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate
SMILESCOc1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)OC(=O)C(=O)ON(CCCc1c[nH]c3ccc(F)cc13)C1COc3cccc(OC)c3C1)CO2
InChIInChI=1S/C44H44F2N4O8/c1-53-39-9-3-11-41-35(39)21-31(25-55-41)49(17-5-7-27-23-47-37-15-13-29(45)19-33(27)37)57-43(51)44(52)58-50(32-22-36-40(54-2)10-4-12-42(36)56-26-32)18-6-8-28-24-48-38-16-14-30(46)20-34(28)38/h3-4,9-16,19-20,23-24,31-32,47-48H,5-8,17-18,21-22,25-26H2,1-2H3
InChIKeyRRSYGXQIVKXZDU-UHFFFAOYSA-N
XLogP7.04
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.85
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate?
The IUPAC name of bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate (CID 87891952) is bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate.
What is the SMILES notation for bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate?
The canonical SMILES for bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate is COc1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)OC(=O)C(=O)ON(CCCc1c[nH]c3ccc(F)cc13)C1COc3cccc(OC)c3C1)CO2.
What is the InChIKey of bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate?
The InChIKey is RRSYGXQIVKXZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F2N4O8/c1-53-39-9-3-11-41-35(39)21-31(25-55-41)49(17-5-7-27-23-47-37-15-13-29(45)19-33(27)37)57-43(51)44(52)58-50(32-22-36-40(54-2)10-4-12-42(36)56-26-32)18-6-8-28-24-48-38-16-14-30(46)20-34(28)38/h3-4,9-16,19-20,23-24,31-32,47-48H,5-8,17-18,21-22,25-26H2,1-2H3.
What are the key properties of bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate?
bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate has a molecular weight of 794.85 g/mol, XLogP of 7.04, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(5-fluoro-1H-indol-3-yl)propyl-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino] oxalate is sourced from PubChem (CID 87891952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).