2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C31H28F4N2O5 — CID 66812231

About 2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66812231) has the molecular formula C31H28F4N2O5 and a molecular weight of 584.57 g/mol. Its IUPAC name is 2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
• PubChem CID: 66812231
• Molecular Formula: C31H28F4N2O5
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.19
• IUPAC Name: 2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
• SMILES: O=C(O)Cn1c2c(c3cc(F)ccc31)CC(N(CCOc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1)CC2
• InChI: InChI=1S/C31H28F4N2O5/c32-22-8-12-27-25(16-22)26-17-23(9-13-28(26)37(27)18-29(38)39)36(30(40)42-19-20-4-2-1-3-5-20)14-15-41-24-10-6-21(7-11-24)31(33,34)35/h1-8,10-12,16,23H,9,13-15,17-19H2,(H,38,39)
• InChIKey: WQXUWXYLEBOOFP-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	6.46
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-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The IUPAC name of 2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66812231) is 2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

What is the SMILES notation for 2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The canonical SMILES for 2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)CC(N(CCOc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1)CC2.

What is the InChIKey of 2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The InChIKey is WQXUWXYLEBOOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N2O5/c32-22-8-12-27-25(16-22)26-17-23(9-13-28(26)37(27)18-29(38)39)36(30(40)42-19-20-4-2-1-3-5-20)14-15-41-24-10-6-21(7-11-24)31(33,34)35/h1-8,10-12,16,23H,9,13-15,17-19H2,(H,38,39).

What are the key properties of 2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 584.57 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66812231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).