N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

C116H152F3N19O — CID 157072836

IUPACN-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESC1=C(c2cccc(N3CCC(NCCN4CCCNCC4)CC3)c2)Cc2ccccc21.CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(F)c(F)cc5[nH]4)c3)CC2)CC1.CN1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1.Cc1ccc(N2CCC(CCC3(N4CCN(C(C)C)CC4)CCC3)CC2)cc1-c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C33H45FN4.C28H37F2N5.C28H34N6O.C27H36N4/c1-24(2)36-17-19-38(20-18-36)33(12-4-13-33)14-9-26-10-15-37(16-11-26)29-7-5-25(3)30(23-29)32-22-27-21-28(34)6-8-31(27)35-32;1-20(2)34-14-12-33(13-15-34)11-8-31-23-6-9-35(10-7-23)24-5-3-4-21(16-24)27-18-22-17-25(29)26(30)19-28(22)32-27;1-32-13-15-34(16-14-32)28(35)7-10-30-24-8-11-33(12-9-24)25-4-2-3-22(18-25)27-19-23-17-21(20-29)5-6-26(23)31-27;1-2-6-23-20-25(19-22(23)5-1)24-7-3-8-27(21-24)31-15-9-26(10-16-31)29-13-18-30-14-4-11-28-12-17-30/h5-8,21-24,26,35H,4,9-20H2,1-3H3;3-5,16-20,23,31-32H,6-15H2,1-2H3;2-6,17-19,24,30-31H,7-16H2,1H3;1-3,5-8,19,21,26,28-29H,4,9-18,20H2
InChIKeyACQCJSPHIJIEDQ-UHFFFAOYSA-N
MW1885.62 g/mol
LogP18.99
Rot. Bonds26

About N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 157072836) has the molecular formula C116H152F3N19O and a molecular weight of 1885.62 g/mol. Its IUPAC name is N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound NameN-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
PubChem CID157072836
Molecular FormulaC116H152F3N19O
Molecular Weight1885.62 g/mol
Exact Mass1884.24
IUPAC NameN-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESC1=C(c2cccc(N3CCC(NCCN4CCCNCC4)CC3)c2)Cc2ccccc21.CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(F)c(F)cc5[nH]4)c3)CC2)CC1.CN1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1.Cc1ccc(N2CCC(CCC3(N4CCN(C(C)C)CC4)CCC3)CC2)cc1-c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C33H45FN4.C28H37F2N5.C28H34N6O.C27H36N4/c1-24(2)36-17-19-38(20-18-36)33(12-4-13-33)14-9-26-10-15-37(16-11-26)29-7-5-25(3)30(23-29)32-22-27-21-28(34)6-8-31(27)35-32;1-20(2)34-14-12-33(13-15-34)11-8-31-23-6-9-35(10-7-23)24-5-3-4-21(16-24)27-18-22-17-25(29)26(30)19-28(22)32-27;1-32-13-15-34(16-14-32)28(35)7-10-30-24-8-11-33(12-9-24)25-4-2-3-22(18-25)27-19-23-17-21(20-29)5-6-26(23)31-27;1-2-6-23-20-25(19-22(23)5-1)24-7-3-8-27(21-24)31-15-9-26(10-16-31)29-13-18-30-14-4-11-28-12-17-30/h5-8,21-24,26,35H,4,9-20H2,1-3H3;3-5,16-20,23,31-32H,6-15H2,1-2H3;2-6,17-19,24,30-31H,7-16H2,1H3;1-3,5-8,19,21,26,28-29H,4,9-18,20H2
InChIKeyACQCJSPHIJIEDQ-UHFFFAOYSA-N
XLogP18.99
TPSA171.99 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001885.62
LogP ≤ 518.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The IUPAC name of N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (CID 157072836) is N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is C1=C(c2cccc(N3CCC(NCCN4CCCNCC4)CC3)c2)Cc2ccccc21.CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(F)c(F)cc5[nH]4)c3)CC2)CC1.CN1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1.Cc1ccc(N2CCC(CCC3(N4CCN(C(C)C)CC4)CCC3)CC2)cc1-c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The InChIKey is ACQCJSPHIJIEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN4.C28H37F2N5.C28H34N6O.C27H36N4/c1-24(2)36-17-19-38(20-18-36)33(12-4-13-33)14-9-26-10-15-37(16-11-26)29-7-5-25(3)30(23-29)32-22-27-21-28(34)6-8-31(27)35-32;1-20(2)34-14-12-33(13-15-34)11-8-31-23-6-9-35(10-7-23)24-5-3-4-21(16-24)27-18-22-17-25(29)26(30)19-28(22)32-27;1-32-13-15-34(16-14-32)28(35)7-10-30-24-8-11-33(12-9-24)25-4-2-3-22(18-25)27-19-23-17-21(20-29)5-6-26(23)31-27;1-2-6-23-20-25(19-22(23)5-1)24-7-3-8-27(21-24)31-15-9-26(10-16-31)29-13-18-30-14-4-11-28-12-17-30/h5-8,21-24,26,35H,4,9-20H2,1-3H3;3-5,16-20,23,31-32H,6-15H2,1-2H3;2-6,17-19,24,30-31H,7-16H2,1H3;1-3,5-8,19,21,26,28-29H,4,9-18,20H2.
What are the key properties of N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile has a molecular weight of 1885.62 g/mol, XLogP of 18.99, 26 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepan-1-yl)ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;5-fluoro-2-[2-methyl-5-[4-[2-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 157072836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).