tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate

C35H47F3N4O6 — CID 178022628

About tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate

tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate (PubChem CID 178022628) has the molecular formula C35H47F3N4O6 and a molecular weight of 676.78 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate
• PubChem CID: 178022628
• Molecular Formula: C35H47F3N4O6
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.34
• IUPAC Name: tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate
• SMILES: CN(C)CC(CCOCCOCCO)CNc1cccc2c1cc(C#CCN(C(=O)OC(C)(C)C)c1cccc(O)c1)n2CC(F)(F)F
• InChI: InChI=1S/C35H47F3N4O6/c1-34(2,3)48-33(45)41(27-9-6-11-29(44)21-27)15-8-10-28-22-30-31(12-7-13-32(30)42(28)25-35(36,37)38)39-23-26(24-40(4)5)14-17-46-19-20-47-18-16-43/h6-7,9,11-13,21-22,26,39,43-44H,14-20,23-25H2,1-5H3
• InChIKey: SXVIMWUMAYKQDX-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 108.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate?

The IUPAC name of tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate (CID 178022628) is tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate is CN(C)CC(CCOCCOCCO)CNc1cccc2c1cc(C#CCN(C(=O)OC(C)(C)C)c1cccc(O)c1)n2CC(F)(F)F.

What is the InChIKey of tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate?

The InChIKey is SXVIMWUMAYKQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3N4O6/c1-34(2,3)48-33(45)41(27-9-6-11-29(44)21-27)15-8-10-28-22-30-31(12-7-13-32(30)42(28)25-35(36,37)38)39-23-26(24-40(4)5)14-17-46-19-20-47-18-16-43/h6-7,9,11-13,21-22,26,39,43-44H,14-20,23-25H2,1-5H3.

What are the key properties of tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate?

tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate has a molecular weight of 676.78 g/mol, XLogP of 5.71, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate is sourced from PubChem (CID 178022628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).