2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C34H37FN2O4 — CID 67204820

About 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67204820) has the molecular formula C34H37FN2O4 and a molecular weight of 556.68 g/mol. Its IUPAC name is 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
• PubChem CID: 67204820
• Molecular Formula: C34H37FN2O4
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.27
• IUPAC Name: 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
• SMILES: CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(N(CCOC)C(=O)CC(c1ccccc1)c1ccccc1)CC2
• InChI: InChI=1S/C34H37FN2O4/c1-3-30(34(39)40)37-31-16-14-25(35)20-28(31)29-21-26(15-17-32(29)37)36(18-19-41-2)33(38)22-27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-14,16,20,26-27,30H,3,15,17-19,21-22H2,1-2H3,(H,39,40)
• InChIKey: VVKFAKIZZFHOAF-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?

The IUPAC name of 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67204820) is 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

What is the SMILES notation for 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?

The canonical SMILES for 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(N(CCOC)C(=O)CC(c1ccccc1)c1ccccc1)CC2.

What is the InChIKey of 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?

The InChIKey is VVKFAKIZZFHOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O4/c1-3-30(34(39)40)37-31-16-14-25(35)20-28(31)29-21-26(15-17-32(29)37)36(18-19-41-2)33(38)22-27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-14,16,20,26-27,30H,3,15,17-19,21-22H2,1-2H3,(H,39,40).

What are the key properties of 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?

2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 556.68 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67204820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).