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

C35H41F3N4O6 — CID 168958697

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

4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]amino]benzoic acid (PubChem CID 168958697) has the molecular formula C35H41F3N4O6 and a molecular weight of 670.73 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]amino]benzoic acid
• PubChem CID: 168958697
• Molecular Formula: C35H41F3N4O6
• Molecular Weight: 670.73 g/mol
• Exact Mass: 670.30
• IUPAC Name: 4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]amino]benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2cc(C#CCN(C(=O)OC(C)(C)C)c2ccc(C(=O)O)cc2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C35H41F3N4O6/c1-33(2,3)47-31(45)40-19-16-24(17-20-40)39-28-10-7-11-29-27(28)21-26(42(29)22-35(36,37)38)9-8-18-41(32(46)48-34(4,5)6)25-14-12-23(13-15-25)30(43)44/h7,10-15,21,24,39H,16-20,22H2,1-6H3,(H,43,44)
• InChIKey: QUIBORWLLWLYPP-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]amino]benzoic acid (CID 168958697) is 4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]amino]benzoic acid.

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

The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]amino]benzoic acid is CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2cc(C#CCN(C(=O)OC(C)(C)C)c2ccc(C(=O)O)cc2)n3CC(F)(F)F)CC1.

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

The InChIKey is QUIBORWLLWLYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N4O6/c1-33(2,3)47-31(45)40-19-16-24(17-20-40)39-28-10-7-11-29-27(28)21-26(42(29)22-35(36,37)38)9-8-18-41(32(46)48-34(4,5)6)25-14-12-23(13-15-25)30(43)44/h7,10-15,21,24,39H,16-20,22H2,1-6H3,(H,43,44).

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

4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]amino]benzoic acid has a molecular weight of 670.73 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]amino]benzoic acid is sourced from PubChem (CID 168958697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).