[3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

C87H104N17O+ — CID 158879061

IUPAC[3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESC1=C(c2cccc(N3CCC(NCCN4CCN(CC5CC5)CC4)CC3)c2)Cc2ccccc21.CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1.N#Cc1ccc2[nH]c(-c3cccc(N4CCC(NCc5cccc(N=[N+]=N)c5)CC4)c3)cc2c1
InChIInChI=1S/C30H38N6O.C30H40N4.C27H26N7/c1-22(2)34-14-16-36(17-15-34)30(37)8-11-32-26-9-12-35(13-10-26)27-5-3-4-24(19-27)29-20-25-18-23(21-31)6-7-28(25)33-29;1-2-5-26-21-28(20-25(26)4-1)27-6-3-7-30(22-27)34-13-10-29(11-14-34)31-12-15-32-16-18-33(19-17-32)23-24-8-9-24;28-17-19-7-8-26-22(13-19)16-27(31-26)21-4-2-6-25(15-21)34-11-9-23(10-12-34)30-18-20-3-1-5-24(14-20)32-33-29/h3-7,18-20,22,26,32-33H,8-17H2,1-2H3;1-7,20,22,24,29,31H,8-19,21,23H2;1-8,13-16,23,29-31H,9-12,18H2/q;;+1
InChIKeyVDHBZKGRURCAJD-UHFFFAOYSA-N
MW1403.91 g/mol
LogP14.22
Rot. Bonds21

About [3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

[3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 158879061) has the molecular formula C87H104N17O+ and a molecular weight of 1403.91 g/mol. Its IUPAC name is [3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name[3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
PubChem CID158879061
Molecular FormulaC87H104N17O+
Molecular Weight1403.91 g/mol
Exact Mass1402.86
IUPAC Name[3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESC1=C(c2cccc(N3CCC(NCCN4CCN(CC5CC5)CC4)CC3)c2)Cc2ccccc21.CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1.N#Cc1ccc2[nH]c(-c3cccc(N4CCC(NCc5cccc(N=[N+]=N)c5)CC4)c3)cc2c1
InChIInChI=1S/C30H38N6O.C30H40N4.C27H26N7/c1-22(2)34-14-16-36(17-15-34)30(37)8-11-32-26-9-12-35(13-10-26)27-5-3-4-24(19-27)29-20-25-18-23(21-31)6-7-28(25)33-29;1-2-5-26-21-28(20-25(26)4-1)27-6-3-7-30(22-27)34-13-10-29(11-14-34)31-12-15-32-16-18-33(19-17-32)23-24-8-9-24;28-17-19-7-8-26-22(13-19)16-27(31-26)21-4-2-6-25(15-21)34-11-9-23(10-12-34)30-18-20-3-1-5-24(14-20)32-33-29/h3-7,18-20,22,26,32-33H,8-17H2,1-2H3;1-7,20,22,24,29,31H,8-19,21,23H2;1-8,13-16,23,29-31H,9-12,18H2/q;;+1
InChIKeyVDHBZKGRURCAJD-UHFFFAOYSA-N
XLogP14.22
TPSA205.31 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001403.91
LogP ≤ 514.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The IUPAC name of [3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (CID 158879061) is [3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for [3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for [3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is C1=C(c2cccc(N3CCC(NCCN4CCN(CC5CC5)CC4)CC3)c2)Cc2ccccc21.CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1.N#Cc1ccc2[nH]c(-c3cccc(N4CCC(NCc5cccc(N=[N+]=N)c5)CC4)c3)cc2c1.
What is the InChIKey of [3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The InChIKey is VDHBZKGRURCAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O.C30H40N4.C27H26N7/c1-22(2)34-14-16-36(17-15-34)30(37)8-11-32-26-9-12-35(13-10-26)27-5-3-4-24(19-27)29-20-25-18-23(21-31)6-7-28(25)33-29;1-2-5-26-21-28(20-25(26)4-1)27-6-3-7-30(22-27)34-13-10-29(11-14-34)31-12-15-32-16-18-33(19-17-32)23-24-8-9-24;28-17-19-7-8-26-22(13-19)16-27(31-26)21-4-2-6-25(15-21)34-11-9-23(10-12-34)30-18-20-3-1-5-24(14-20)32-33-29/h3-7,18-20,22,26,32-33H,8-17H2,1-2H3;1-7,20,22,24,29,31H,8-19,21,23H2;1-8,13-16,23,29-31H,9-12,18H2/q;;+1.
What are the key properties of [3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
[3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile has a molecular weight of 1403.91 g/mol, XLogP of 14.22, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[1-[3-(5-cyano-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]methyl]phenyl]imino-iminoazanium;N-[2-[4-(cyclopropylmethyl)piperazin-1-yl]ethyl]-1-[3-(1H-inden-2-yl)phenyl]piperidin-4-amine;2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 158879061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).