tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate

C37H44F3N5O2S — CID 175558263

About tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate (PubChem CID 175558263) has the molecular formula C37H44F3N5O2S and a molecular weight of 679.85 g/mol. Its IUPAC name is tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate
• PubChem CID: 175558263
• Molecular Formula: C37H44F3N5O2S
• Molecular Weight: 679.85 g/mol
• Exact Mass: 679.32
• IUPAC Name: tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate
• SMILES: CN1CCC(Nc2cccc3c(C(F)C(F)F)c(C#CCNc4cccc5c(C6CCN(C(=O)OC(C)(C)C)CC6)c[nH]c45)sc23)CC1
• InChI: InChI=1S/C37H44F3N5O2S/c1-37(2,3)47-36(46)45-20-13-23(14-21-45)27-22-42-33-25(27)8-5-10-28(33)41-17-7-12-30-31(32(38)35(39)40)26-9-6-11-29(34(26)48-30)43-24-15-18-44(4)19-16-24/h5-6,8-11,22-24,32,35,41-43H,13-21H2,1-4H3
• InChIKey: KJCXWIWQULNANF-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 72.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.85
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate (CID 175558263) is tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate is CN1CCC(Nc2cccc3c(C(F)C(F)F)c(C#CCNc4cccc5c(C6CCN(C(=O)OC(C)(C)C)CC6)c[nH]c45)sc23)CC1.

What is the InChIKey of tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate?

The InChIKey is KJCXWIWQULNANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N5O2S/c1-37(2,3)47-36(46)45-20-13-23(14-21-45)27-22-42-33-25(27)8-5-10-28(33)41-17-7-12-30-31(32(38)35(39)40)26-9-6-11-29(34(26)48-30)43-24-15-18-44(4)19-16-24/h5-6,8-11,22-24,32,35,41-43H,13-21H2,1-4H3.

What are the key properties of tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate has a molecular weight of 679.85 g/mol, XLogP of 8.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175558263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).