4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid

C26H24BrF3N2O5 — CID 175294974

About 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid

4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid (PubChem CID 175294974) has the molecular formula C26H24BrF3N2O5 and a molecular weight of 581.39 g/mol. Its IUPAC name is 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid
• PubChem CID: 175294974
• Molecular Formula: C26H24BrF3N2O5
• Molecular Weight: 581.39 g/mol
• Exact Mass: 580.08
• IUPAC Name: 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1N(CC#Cc1cc2c(Br)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H24BrF3N2O5/c1-25(2,3)37-24(35)31(21-11-10-16(23(33)34)13-22(21)36-4)12-6-7-17-14-18-19(27)8-5-9-20(18)32(17)15-26(28,29)30/h5,8-11,13-14H,12,15H2,1-4H3,(H,33,34)
• InChIKey: RYFRLKJGHZYJBQ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.39
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid (CID 175294974) is 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1N(CC#Cc1cc2c(Br)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid?

The InChIKey is RYFRLKJGHZYJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF3N2O5/c1-25(2,3)37-24(35)31(21-11-10-16(23(33)34)13-22(21)36-4)12-6-7-17-14-18-19(27)8-5-9-20(18)32(17)15-26(28,29)30/h5,8-11,13-14H,12,15H2,1-4H3,(H,33,34).

What are the key properties of 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid?

4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 581.39 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 175294974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).