2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane

C40H59F3N6O4S — CID 171639162

IUPAC2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane
SMILESCC.CC.CC(/C=N/CCOCCOCCOCCOCCN1CCC(Nc2cccc3c2cc(-c2ccc4sccc4c2)n3CC(F)(F)F)CC1)=N/N
InChIInChI=1S/C36H47F3N6O4S.2C2H6/c1-27(43-40)25-41-10-14-46-16-18-48-20-21-49-19-17-47-15-13-44-11-7-30(8-12-44)42-32-3-2-4-33-31(32)24-34(45(33)26-36(37,38)39)28-5-6-35-29(23-28)9-22-50-35;2*1-2/h2-6,9,22-25,30,42H,7-8,10-21,26,40H2,1H3;2*1-2H3/b41-25+,43-27-;;
InChIKeyNNUWLRACYVEZGL-QVWCLOISSA-N
MW777.01 g/mol
LogP8.49
Rot. Bonds20

About 2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane

2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane (PubChem CID 171639162) has the molecular formula C40H59F3N6O4S and a molecular weight of 777.01 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane
PubChem CID171639162
Molecular FormulaC40H59F3N6O4S
Molecular Weight777.01 g/mol
Exact Mass776.43
IUPAC Name2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane
SMILESCC.CC.CC(/C=N/CCOCCOCCOCCOCCN1CCC(Nc2cccc3c2cc(-c2ccc4sccc4c2)n3CC(F)(F)F)CC1)=N/N
InChIInChI=1S/C36H47F3N6O4S.2C2H6/c1-27(43-40)25-41-10-14-46-16-18-48-20-21-49-19-17-47-15-13-44-11-7-30(8-12-44)42-32-3-2-4-33-31(32)24-34(45(33)26-36(37,38)39)28-5-6-35-29(23-28)9-22-50-35;2*1-2/h2-6,9,22-25,30,42H,7-8,10-21,26,40H2,1H3;2*1-2H3/b41-25+,43-27-;;
InChIKeyNNUWLRACYVEZGL-QVWCLOISSA-N
XLogP8.49
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.01
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane with MolForge

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Related Compounds

acetylene;ethane;N-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712157
N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide
CID 171638364
N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 171638168
2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047817
ethane;2-methyl-N-(4-methylcyclohexyl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712354
ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047391
2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 171638149
sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
CID 157047591
[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid
CID 175992945
2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide
CID 157047195
ethane;methanamine;1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one
CID 178034645
N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047575

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane?
The IUPAC name of 2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane (CID 171639162) is 2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane?
The canonical SMILES for 2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane is CC.CC.CC(/C=N/CCOCCOCCOCCOCCN1CCC(Nc2cccc3c2cc(-c2ccc4sccc4c2)n3CC(F)(F)F)CC1)=N/N.
What is the InChIKey of 2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane?
The InChIKey is NNUWLRACYVEZGL-QVWCLOISSA-N. The full InChI is InChI=1S/C36H47F3N6O4S.2C2H6/c1-27(43-40)25-41-10-14-46-16-18-48-20-21-49-19-17-47-15-13-44-11-7-30(8-12-44)42-32-3-2-4-33-31(32)24-34(45(33)26-36(37,38)39)28-5-6-35-29(23-28)9-22-50-35;2*1-2/h2-6,9,22-25,30,42H,7-8,10-21,26,40H2,1H3;2*1-2H3/b41-25+,43-27-;;.
What are the key properties of 2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane?
2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane has a molecular weight of 777.01 g/mol, XLogP of 8.49, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane is sourced from PubChem (CID 171639162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).