5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile

C86H82N10O7 — CID 157345061

IUPAC5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile
SMILESCN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)nc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H32N4O2.C29H28N4O3.C26H22N2O2/c1-34-13-15-35(16-14-34)25-8-5-22(6-9-25)30-20-28-27(3-2-4-29(28)33-30)23-7-10-31(24(19-23)21-32)37-26-11-17-36-18-12-26;30-18-22-16-20(4-6-28(22)36-23-8-12-34-13-9-23)24-2-1-3-26-25(24)17-27(32-26)21-5-7-29(31-19-21)33-10-14-35-15-11-33;27-17-20-15-19(9-10-26(20)30-21-11-13-29-14-12-21)22-7-4-8-24-23(22)16-25(28-24)18-5-2-1-3-6-18/h2-10,19-20,26,33H,11-18H2,1H3;1-7,16-17,19,23,32H,8-15H2;1-10,15-16,21,28H,11-14H2
InChIKeyBGVZLEUVAKEYAL-UHFFFAOYSA-N
MW1367.66 g/mol
LogP16.78
Rot. Bonds14

About 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile

5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile (PubChem CID 157345061) has the molecular formula C86H82N10O7 and a molecular weight of 1367.66 g/mol. Its IUPAC name is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile
PubChem CID157345061
Molecular FormulaC86H82N10O7
Molecular Weight1367.66 g/mol
Exact Mass1366.64
IUPAC Name5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile
SMILESCN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)nc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H32N4O2.C29H28N4O3.C26H22N2O2/c1-34-13-15-35(16-14-34)25-8-5-22(6-9-25)30-20-28-27(3-2-4-29(28)33-30)23-7-10-31(24(19-23)21-32)37-26-11-17-36-18-12-26;30-18-22-16-20(4-6-28(22)36-23-8-12-34-13-9-23)24-2-1-3-26-25(24)17-27(32-26)21-5-7-29(31-19-21)33-10-14-35-15-11-33;27-17-20-15-19(9-10-26(20)30-21-11-13-29-14-12-21)22-7-4-8-24-23(22)16-25(28-24)18-5-2-1-3-6-18/h2-10,19-20,26,33H,11-18H2,1H3;1-7,16-17,19,23,32H,8-15H2;1-10,15-16,21,28H,11-14H2
InChIKeyBGVZLEUVAKEYAL-UHFFFAOYSA-N
XLogP16.78
TPSA205.96 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.66
LogP ≤ 516.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile with MolForge

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Related Compounds

2-[2,3'']Bipyridinyl-6''-yl-1-(2,3-dihydro-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10203901
1-(2,3-Dihydro-benzofuran-5-yl)-2-{5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-pyrimidin-2-yl}-2,3,4,9-tetrahydro-1H-beta-carboline
CID 12020645
US10072001, Example 77
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CID 118537799
US10072001, Example 54
CID 118537377
US10072001, Example 82
CID 118537548
US10072001, Example 30
CID 118537349
US10072001, Example 85
CID 118537376
US10072001, Example 48
CID 118537428
US10072001, Example 308
CID 118537429
US10072001, Example 81
CID 118537507
US10072001, Example 197
CID 118537531

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile?
The IUPAC name of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile (CID 157345061) is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile.
What is the SMILES notation for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile?
The canonical SMILES for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile is CN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)nc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile?
The InChIKey is BGVZLEUVAKEYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2.C29H28N4O3.C26H22N2O2/c1-34-13-15-35(16-14-34)25-8-5-22(6-9-25)30-20-28-27(3-2-4-29(28)33-30)23-7-10-31(24(19-23)21-32)37-26-11-17-36-18-12-26;30-18-22-16-20(4-6-28(22)36-23-8-12-34-13-9-23)24-2-1-3-26-25(24)17-27(32-26)21-5-7-29(31-19-21)33-10-14-35-15-11-33;27-17-20-15-19(9-10-26(20)30-21-11-13-29-14-12-21)22-7-4-8-24-23(22)16-25(28-24)18-5-2-1-3-6-18/h2-10,19-20,26,33H,11-18H2,1H3;1-7,16-17,19,23,32H,8-15H2;1-10,15-16,21,28H,11-14H2.
What are the key properties of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile?
5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile has a molecular weight of 1367.66 g/mol, XLogP of 16.78, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile is sourced from PubChem (CID 157345061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).