2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C25H26ClFN2O3 — CID 67206699

About 2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67206699) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is 2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
• PubChem CID: 67206699
• Molecular Formula: C25H26ClFN2O3
• Molecular Weight: 456.95 g/mol
• Exact Mass: 456.16
• IUPAC Name: 2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
• SMILES: CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)CCc1ccccc1Cl)CC2
• InChI: InChI=1S/C25H26ClFN2O3/c1-2-21(25(31)32)29-22-10-8-16(27)13-18(22)19-14-17(9-11-23(19)29)28-24(30)12-7-15-5-3-4-6-20(15)26/h3-6,8,10,13,17,21H,2,7,9,11-12,14H2,1H3,(H,28,30)(H,31,32)
• InChIKey: IALQYNNEUSZWBT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.95
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67206699) is 2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

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

The canonical SMILES for 2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)CCc1ccccc1Cl)CC2.

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

The InChIKey is IALQYNNEUSZWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3/c1-2-21(25(31)32)29-22-10-8-16(27)13-18(22)19-14-17(9-11-23(19)29)28-24(30)12-7-15-5-3-4-6-20(15)26/h3-6,8,10,13,17,21H,2,7,9,11-12,14H2,1H3,(H,28,30)(H,31,32).

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

2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 456.95 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67206699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).