4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile

C32H25N3O — CID 56851796

IUPAC4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile
SMILESCOc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(C#N)cc6)c5c4)cc32)cc1
InChIInChI=1S/C32H25N3O/c1-36-30-12-6-25(7-13-30)22-35-17-15-27-9-11-29(19-32(27)35)28-10-8-26-14-16-34(31(26)18-28)21-24-4-2-23(20-33)3-5-24/h2-19H,21-22H2,1H3
InChIKeyNMSGBDJIZOBHIA-UHFFFAOYSA-N
MW467.57 g/mol
LogP7.24
Rot. Bonds6

About 4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile

4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile (PubChem CID 56851796) has the molecular formula C32H25N3O and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile
PubChem CID56851796
Molecular FormulaC32H25N3O
Molecular Weight467.57 g/mol
Exact Mass467.20
IUPAC Name4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile
SMILESCOc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(C#N)cc6)c5c4)cc32)cc1
InChIInChI=1S/C32H25N3O/c1-36-30-12-6-25(7-13-30)22-35-17-15-27-9-11-29(19-32(27)35)28-10-8-26-14-16-34(31(26)18-28)21-24-4-2-23(20-33)3-5-24/h2-19H,21-22H2,1H3
InChIKeyNMSGBDJIZOBHIA-UHFFFAOYSA-N
XLogP7.24
TPSA42.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile (CID 56851796) is 4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile is COc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(C#N)cc6)c5c4)cc32)cc1.
What is the InChIKey of 4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile?
The InChIKey is NMSGBDJIZOBHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O/c1-36-30-12-6-25(7-13-30)22-35-17-15-27-9-11-29(19-32(27)35)28-10-8-26-14-16-34(31(26)18-28)21-24-4-2-23(20-33)3-5-24/h2-19H,21-22H2,1H3.
What are the key properties of 4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile?
4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile has a molecular weight of 467.57 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56851796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).