N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine

C157H168Cl2FN19O3 — CID 159361596

About N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine

N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine (PubChem CID 159361596) has the molecular formula C157H168Cl2FN19O3 and a molecular weight of 2459.10 g/mol. Its IUPAC name is N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine.

Molecular Properties

• Compound Name: N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine
• PubChem CID: 159361596
• Molecular Formula: C157H168Cl2FN19O3
• Molecular Weight: 2459.10 g/mol
• Exact Mass: 2456.29
• IUPAC Name: N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine
• SMILES: CCn1c(C#CCNc2ccc(C)cc2)cc2cc(CNC3CCOCC3)ccc21.CCn1c(C#CCNc2ccc(Cl)cc2)cc2cc(CNC3CCOCC3)ccc21.CCn1c(C#CCNc2ccc(Cl)cc2)cc2cc(CNCc3ccccc3)ccc21.CCn1c(C#CCNc2ccc(F)cc2)cc2cc(CNCc3ccccc3)ccc21.CCn1c(C#CCNc2ccccc2)cc2cc(CNCc3ccccc3)ccc21.CCn1c(C#CCNc2ccnc(C)c2)cc2cc(CNC3CCOCC3)ccc21
• InChI: InChI=1S/C27H26ClN3.C27H26FN3.C27H27N3.C26H31N3O.C25H28ClN3O.C25H30N4O/c2*1-2-31-26(9-6-16-30-25-13-11-24(28)12-14-25)18-23-17-22(10-15-27(23)31)20-29-19-21-7-4-3-5-8-21;1-2-30-26(14-9-17-29-25-12-7-4-8-13-25)19-24-18-23(15-16-27(24)30)21-28-20-22-10-5-3-6-11-22;1-3-29-25(5-4-14-27-23-9-6-20(2)7-10-23)18-22-17-21(8-11-26(22)29)19-28-24-12-15-30-16-13-24;1-2-29-24(4-3-13-27-22-8-6-21(26)7-9-22)17-20-16-19(5-10-25(20)29)18-28-23-11-14-30-15-12-23;1-3-29-24(5-4-11-27-23-8-12-26-19(2)15-23)17-21-16-20(6-7-25(21)29)18-28-22-9-13-30-14-10-22/h2*3-5,7-8,10-15,17-18,29-30H,2,16,19-20H2,1H3;3-8,10-13,15-16,18-19,28-29H,2,17,20-21H2,1H3;6-11,17-18,24,27-28H,3,12-16,19H2,1-2H3;5-10,16-17,23,27-28H,2,11-15,18H2,1H3;6-8,12,15-17,22,28H,3,9-11,13-14,18H2,1-2H3,(H,26,27)
• InChIKey: LIPOOVUHEOHYLO-UHFFFAOYSA-N
• XLogP: 30.88
• TPSA: 214.52 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2459.10
LogP ≤ 5	30.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine?

The IUPAC name of N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine (CID 159361596) is N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine.

What is the SMILES notation for N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine?

The canonical SMILES for N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine is CCn1c(C#CCNc2ccc(C)cc2)cc2cc(CNC3CCOCC3)ccc21.CCn1c(C#CCNc2ccc(Cl)cc2)cc2cc(CNC3CCOCC3)ccc21.CCn1c(C#CCNc2ccc(Cl)cc2)cc2cc(CNCc3ccccc3)ccc21.CCn1c(C#CCNc2ccc(F)cc2)cc2cc(CNCc3ccccc3)ccc21.CCn1c(C#CCNc2ccccc2)cc2cc(CNCc3ccccc3)ccc21.CCn1c(C#CCNc2ccnc(C)c2)cc2cc(CNC3CCOCC3)ccc21.

What is the InChIKey of N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine?

The InChIKey is LIPOOVUHEOHYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3.C27H26FN3.C27H27N3.C26H31N3O.C25H28ClN3O.C25H30N4O/c2*1-2-31-26(9-6-16-30-25-13-11-24(28)12-14-25)18-23-17-22(10-15-27(23)31)20-29-19-21-7-4-3-5-8-21;1-2-30-26(14-9-17-29-25-12-7-4-8-13-25)19-24-18-23(15-16-27(24)30)21-28-20-22-10-5-3-6-11-22;1-3-29-25(5-4-14-27-23-9-6-20(2)7-10-23)18-22-17-21(8-11-26(22)29)19-28-24-12-15-30-16-13-24;1-2-29-24(4-3-13-27-22-8-6-21(26)7-9-22)17-20-16-19(5-10-25(20)29)18-28-23-11-14-30-15-12-23;1-3-29-24(5-4-11-27-23-8-12-26-19(2)15-23)17-21-16-20(6-7-25(21)29)18-28-22-9-13-30-14-10-22/h2*3-5,7-8,10-15,17-18,29-30H,2,16,19-20H2,1H3;3-8,10-13,15-16,18-19,28-29H,2,17,20-21H2,1H3;6-11,17-18,24,27-28H,3,12-16,19H2,1-2H3;5-10,16-17,23,27-28H,2,11-15,18H2,1H3;6-8,12,15-17,22,28H,3,9-11,13-14,18H2,1-2H3,(H,26,27).

What are the key properties of N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine?

N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine has a molecular weight of 2459.10 g/mol, XLogP of 30.88, 39 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-chloroaniline;N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine is sourced from PubChem (CID 159361596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).