1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile

C31H21N5 — CID 11408635

IUPAC1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile
SMILESN#Cc1ccc(Cn2cncc2Cn2ccc3c(C#N)c(-c4cccc5ccccc45)ccc32)cc1
InChIInChI=1S/C31H21N5/c32-16-22-8-10-23(11-9-22)19-36-21-34-18-25(36)20-35-15-14-29-30(17-33)28(12-13-31(29)35)27-7-3-5-24-4-1-2-6-26(24)27/h1-15,18,21H,19-20H2
InChIKeyGGWAFGGYEHLURM-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.50
Rot. Bonds5

About 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile

1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile (PubChem CID 11408635) has the molecular formula C31H21N5 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile.

Molecular Properties

Compound Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile
PubChem CID11408635
Molecular FormulaC31H21N5
Molecular Weight463.54 g/mol
Exact Mass463.18
IUPAC Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile
SMILESN#Cc1ccc(Cn2cncc2Cn2ccc3c(C#N)c(-c4cccc5ccccc45)ccc32)cc1
InChIInChI=1S/C31H21N5/c32-16-22-8-10-23(11-9-22)19-36-21-34-18-25(36)20-35-15-14-29-30(17-33)28(12-13-31(29)35)27-7-3-5-24-4-1-2-6-26(24)27/h1-15,18,21H,19-20H2
InChIKeyGGWAFGGYEHLURM-UHFFFAOYSA-N
XLogP6.50
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile?
The IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile (CID 11408635) is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile.
What is the SMILES notation for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile?
The canonical SMILES for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile is N#Cc1ccc(Cn2cncc2Cn2ccc3c(C#N)c(-c4cccc5ccccc45)ccc32)cc1.
What is the InChIKey of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile?
The InChIKey is GGWAFGGYEHLURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5/c32-16-22-8-10-23(11-9-22)19-36-21-34-18-25(36)20-35-15-14-29-30(17-33)28(12-13-31(29)35)27-7-3-5-24-4-1-2-6-26(24)27/h1-15,18,21H,19-20H2.
What are the key properties of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile?
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile has a molecular weight of 463.54 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-4-carbonitrile is sourced from PubChem (CID 11408635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).