2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid

C46H38N2O4 — CID 139211081

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid (PubChem CID 139211081) has the molecular formula C46H38N2O4 and a molecular weight of 682.82 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid
• PubChem CID: 139211081
• Molecular Formula: C46H38N2O4
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.28
• IUPAC Name: 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12)C(=O)O
• InChI: InChI=1S/C46H38N2O4/c1-47(45(51)52-31-41-39-26-13-11-24-37(39)38-25-12-14-27-40(38)41)43(44(49)50)29-32-30-48(42-28-16-15-23-36(32)42)46(33-17-5-2-6-18-33,34-19-7-3-8-20-34)35-21-9-4-10-22-35/h2-28,30,41,43H,29,31H2,1H3,(H,49,50)
• InChIKey: QNMQORQSNGSVRW-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid?

The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid (CID 139211081) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid.

What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid?

The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12)C(=O)O.

What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid?

The InChIKey is QNMQORQSNGSVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O4/c1-47(45(51)52-31-41-39-26-13-11-24-37(39)38-25-12-14-27-40(38)41)43(44(49)50)29-32-30-48(42-28-16-15-23-36(32)42)46(33-17-5-2-6-18-33,34-19-7-3-8-20-34)35-21-9-4-10-22-35/h2-28,30,41,43H,29,31H2,1H3,(H,49,50).

What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid?

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid has a molecular weight of 682.82 g/mol, XLogP of 9.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid is sourced from PubChem (CID 139211081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).