N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C28H31F3N4S2 — CID 157047232

IUPACN-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCSc1ccc(NCc2ccc(-c3cc4c(NC5CCN(C)CC5)cccc4n3CC(F)(F)F)s2)cc1
InChIInChI=1S/C28H31F3N4S2/c1-34-14-12-20(13-15-34)33-24-4-3-5-25-23(24)16-26(35(25)18-28(29,30)31)27-11-10-22(37-27)17-32-19-6-8-21(36-2)9-7-19/h3-11,16,20,32-33H,12-15,17-18H2,1-2H3
InChIKeySZHOQRDRAVGEFW-UHFFFAOYSA-N
MW544.71 g/mol
LogP7.77
Rot. Bonds8

About N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 157047232) has the molecular formula C28H31F3N4S2 and a molecular weight of 544.71 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID157047232
Molecular FormulaC28H31F3N4S2
Molecular Weight544.71 g/mol
Exact Mass544.19
IUPAC NameN-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCSc1ccc(NCc2ccc(-c3cc4c(NC5CCN(C)CC5)cccc4n3CC(F)(F)F)s2)cc1
InChIInChI=1S/C28H31F3N4S2/c1-34-14-12-20(13-15-34)33-24-4-3-5-25-23(24)16-26(35(25)18-28(29,30)31)27-11-10-22(37-27)17-32-19-6-8-21(36-2)9-7-19/h3-11,16,20,32-33H,12-15,17-18H2,1-2H3
InChIKeySZHOQRDRAVGEFW-UHFFFAOYSA-N
XLogP7.77
TPSA32.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluoro-1-methylpiperidin-4-yl)-2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047841
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
sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
CID 157047591
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
2-[3-(4-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337919
2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337986
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
2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130361852
benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
CID 169238220
2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712364
(E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine
CID 162526491
N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide
CID 157047807

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 157047232) is N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CSc1ccc(NCc2ccc(-c3cc4c(NC5CCN(C)CC5)cccc4n3CC(F)(F)F)s2)cc1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is SZHOQRDRAVGEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4S2/c1-34-14-12-20(13-15-34)33-24-4-3-5-25-23(24)16-26(35(25)18-28(29,30)31)27-11-10-22(37-27)17-32-19-6-8-21(36-2)9-7-19/h3-11,16,20,32-33H,12-15,17-18H2,1-2H3.
What are the key properties of N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 544.71 g/mol, XLogP of 7.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 157047232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).