2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile

C39H41F3N8O — CID 145323612

IUPAC2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile
SMILESC=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(C#N)cccc3C#N)ccc21)C1CNCCN1
InChIInChI=1S/C39H41F3N8O/c1-26(37-20-45-13-14-47-37)46-12-3-15-48-25-36(28-7-9-33(10-8-28)51-39(40,41)42)34-16-27(6-11-38(34)48)21-49-22-32-17-31(49)23-50(32)24-35-29(18-43)4-2-5-30(35)19-44/h2,4-11,16,25,31-32,37,45-47H,1,3,12-15,17,20-24H2
InChIKeyGXOKUOWQVJVRRO-UHFFFAOYSA-N
MW694.81 g/mol
LogP5.46
Rot. Bonds12

About 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile

2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile (PubChem CID 145323612) has the molecular formula C39H41F3N8O and a molecular weight of 694.81 g/mol. Its IUPAC name is 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile
PubChem CID145323612
Molecular FormulaC39H41F3N8O
Molecular Weight694.81 g/mol
Exact Mass694.34
IUPAC Name2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile
SMILESC=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(C#N)cccc3C#N)ccc21)C1CNCCN1
InChIInChI=1S/C39H41F3N8O/c1-26(37-20-45-13-14-47-37)46-12-3-15-48-25-36(28-7-9-33(10-8-28)51-39(40,41)42)34-16-27(6-11-38(34)48)21-49-22-32-17-31(49)23-50(32)24-35-29(18-43)4-2-5-30(35)19-44/h2,4-11,16,25,31-32,37,45-47H,1,3,12-15,17,20-24H2
InChIKeyGXOKUOWQVJVRRO-UHFFFAOYSA-N
XLogP5.46
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.81
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile (CID 145323612) is 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile is C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(C#N)cccc3C#N)ccc21)C1CNCCN1.
What is the InChIKey of 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile?
The InChIKey is GXOKUOWQVJVRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N8O/c1-26(37-20-45-13-14-47-37)46-12-3-15-48-25-36(28-7-9-33(10-8-28)51-39(40,41)42)34-16-27(6-11-38(34)48)21-49-22-32-17-31(49)23-50(32)24-35-29(18-43)4-2-5-30(35)19-44/h2,4-11,16,25,31-32,37,45-47H,1,3,12-15,17,20-24H2.
What are the key properties of 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile?
2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile has a molecular weight of 694.81 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[1-[3-(1-piperazin-2-ylethenylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 145323612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).