2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C22H19ClFN3O3 — CID 67404797

About 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 67404797) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
• PubChem CID: 67404797
• Molecular Formula: C22H19ClFN3O3
• Molecular Weight: 427.86 g/mol
• Exact Mass: 427.11
• IUPAC Name: 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
• SMILES: CN(c1nc2ccc(Cl)cc2o1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
• InChI: InChI=1S/C22H19ClFN3O3/c1-26(22-25-17-5-2-12(23)8-20(17)30-22)14-4-7-19-16(10-14)15-9-13(24)3-6-18(15)27(19)11-21(28)29/h2-3,5-6,8-9,14H,4,7,10-11H2,1H3,(H,28,29)
• InChIKey: ZBJHFPHDYGSQFQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 71.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.86
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The IUPAC name of 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 67404797) is 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

What is the SMILES notation for 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The canonical SMILES for 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1nc2ccc(Cl)cc2o1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.

What is the InChIKey of 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The InChIKey is ZBJHFPHDYGSQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-26(22-25-17-5-2-12(23)8-20(17)30-22)14-4-7-19-16(10-14)15-9-13(24)3-6-18(15)27(19)11-21(28)29/h2-3,5-6,8-9,14H,4,7,10-11H2,1H3,(H,28,29).

What are the key properties of 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 427.86 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 67404797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).