3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile

C32H22N4 — CID 56851808

IUPAC3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C#N)c6)c5c4)cc32)c1
InChIInChI=1S/C32H22N4/c33-19-23-3-1-5-25(15-23)21-35-13-11-27-7-9-29(17-31(27)35)30-10-8-28-12-14-36(32(28)18-30)22-26-6-2-4-24(16-26)20-34/h1-18H,21-22H2
InChIKeySEWFWDANKRTSTA-UHFFFAOYSA-N
MW462.56 g/mol
LogP7.10
Rot. Bonds5

About 3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile

3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile (PubChem CID 56851808) has the molecular formula C32H22N4 and a molecular weight of 462.56 g/mol. Its IUPAC name is 3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile
PubChem CID56851808
Molecular FormulaC32H22N4
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC Name3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C#N)c6)c5c4)cc32)c1
InChIInChI=1S/C32H22N4/c33-19-23-3-1-5-25(15-23)21-35-13-11-27-7-9-29(17-31(27)35)30-10-8-28-12-14-36(32(28)18-30)22-26-6-2-4-24(16-26)20-34/h1-18H,21-22H2
InChIKeySEWFWDANKRTSTA-UHFFFAOYSA-N
XLogP7.10
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile (CID 56851808) is 3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C#N)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile?
The InChIKey is SEWFWDANKRTSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4/c33-19-23-3-1-5-25(15-23)21-35-13-11-27-7-9-29(17-31(27)35)30-10-8-28-12-14-36(32(28)18-30)22-26-6-2-4-24(16-26)20-34/h1-18H,21-22H2.
What are the key properties of 3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile?
3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile has a molecular weight of 462.56 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(3-cyanophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56851808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).