3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile

C44H26N8 — CID 57326787

IUPAC3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(C#N)cc45)c4c[nH]c5ccc(C#N)cc45)cc3)c3c[nH]c4ccc(C#N)cc34)c2c1
InChIInChI=1S/C44H26N8/c45-17-25-1-9-39-31(13-25)35(21-49-39)43(36-22-50-40-10-2-26(18-46)14-32(36)40)29-5-7-30(8-6-29)44(37-23-51-41-11-3-27(19-47)15-33(37)41)38-24-52-42-12-4-28(20-48)16-34(38)42/h1-16,21-24,43-44,49-52H
InChIKeyQPFOHXQDJOGJOS-UHFFFAOYSA-N
MW666.75 g/mol
LogP9.46
Rot. Bonds6

About 3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile

3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile (PubChem CID 57326787) has the molecular formula C44H26N8 and a molecular weight of 666.75 g/mol. Its IUPAC name is 3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
PubChem CID57326787
Molecular FormulaC44H26N8
Molecular Weight666.75 g/mol
Exact Mass666.23
IUPAC Name3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(C#N)cc45)c4c[nH]c5ccc(C#N)cc45)cc3)c3c[nH]c4ccc(C#N)cc34)c2c1
InChIInChI=1S/C44H26N8/c45-17-25-1-9-39-31(13-25)35(21-49-39)43(36-22-50-40-10-2-26(18-46)14-32(36)40)29-5-7-30(8-6-29)44(37-23-51-41-11-3-27(19-47)15-33(37)41)38-24-52-42-12-4-28(20-48)16-34(38)42/h1-16,21-24,43-44,49-52H
InChIKeyQPFOHXQDJOGJOS-UHFFFAOYSA-N
XLogP9.46
TPSA158.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile (CID 57326787) is 3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(C#N)cc45)c4c[nH]c5ccc(C#N)cc45)cc3)c3c[nH]c4ccc(C#N)cc34)c2c1.
What is the InChIKey of 3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
The InChIKey is QPFOHXQDJOGJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N8/c45-17-25-1-9-39-31(13-25)35(21-49-39)43(36-22-50-40-10-2-26(18-46)14-32(36)40)29-5-7-30(8-6-29)44(37-23-51-41-11-3-27(19-47)15-33(37)41)38-24-52-42-12-4-28(20-48)16-34(38)42/h1-16,21-24,43-44,49-52H.
What are the key properties of 3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile has a molecular weight of 666.75 g/mol, XLogP of 9.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 57326787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).