4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile

C35H24N4O — CID 70342537

IUPAC4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile
SMILESN#CCOc1cccc2ccn(C(c3ccc(C#N)cc3)c3cccc(/C=C/c4ccc5ccccc5n4)c3)c12
InChIInChI=1S/C35H24N4O/c36-20-22-40-33-10-4-7-28-19-21-39(35(28)33)34(29-14-11-26(24-37)12-15-29)30-8-3-5-25(23-30)13-17-31-18-16-27-6-1-2-9-32(27)38-31/h1-19,21,23,34H,22H2/b17-13+
InChIKeyISHJGOYCCZPYLQ-GHRIWEEISA-N
MW516.60 g/mol
LogP7.77
Rot. Bonds7

About 4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile

4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile (PubChem CID 70342537) has the molecular formula C35H24N4O and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile
PubChem CID70342537
Molecular FormulaC35H24N4O
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Name4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile
SMILESN#CCOc1cccc2ccn(C(c3ccc(C#N)cc3)c3cccc(/C=C/c4ccc5ccccc5n4)c3)c12
InChIInChI=1S/C35H24N4O/c36-20-22-40-33-10-4-7-28-19-21-39(35(28)33)34(29-14-11-26(24-37)12-15-29)30-8-3-5-25(23-30)13-17-31-18-16-27-6-1-2-9-32(27)38-31/h1-19,21,23,34H,22H2/b17-13+
InChIKeyISHJGOYCCZPYLQ-GHRIWEEISA-N
XLogP7.77
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile with MolForge

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Related Compounds

2-[1-[phenyl-[3-(2-quinolin-2-ylethenyl)phenyl]methyl]indol-6-yl]acetonitrile
CID 70342248
7-chloro-2-[(E)-2-[3-[(3-chlorophenyl)-[7-(tetrazol-1-ylmethoxy)indol-1-yl]methyl]phenyl]ethenyl]quinoline
CID 70341431
7-chloro-2-[(E)-2-[3-[(3-methoxyphenyl)-[7-(tetrazol-1-ylmethoxy)indol-1-yl]methyl]phenyl]ethenyl]quinoline
CID 70341447
2-[(E)-2-[3-[chloro(phenyl)methyl]phenyl]ethenyl]quinoline;hydrochloride
CID 19102588
5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile
CID 18676474
2-[(E)-2-(3-bromophenyl)ethenyl]quinoline
CID 5378705
2-[(E)-2-[4-methoxy-3-(2-methylpropoxy)phenyl]ethenyl]quinoline
CID 7945993
magnesium;3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]benzonitrile;hydride
CID 173379946
2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid
CID 142768449
[2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate
CID 67690250
2-methoxy-5-[(E)-2-quinolin-2-ylethenyl]phenol
CID 5474190
4-(quinolin-2-ylmethoxy)benzonitrile
CID 19844724

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile?
The IUPAC name of 4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile (CID 70342537) is 4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile is N#CCOc1cccc2ccn(C(c3ccc(C#N)cc3)c3cccc(/C=C/c4ccc5ccccc5n4)c3)c12.
What is the InChIKey of 4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile?
The InChIKey is ISHJGOYCCZPYLQ-GHRIWEEISA-N. The full InChI is InChI=1S/C35H24N4O/c36-20-22-40-33-10-4-7-28-19-21-39(35(28)33)34(29-14-11-26(24-37)12-15-29)30-8-3-5-25(23-30)13-17-31-18-16-27-6-1-2-9-32(27)38-31/h1-19,21,23,34H,22H2/b17-13+.
What are the key properties of 4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile?
4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile has a molecular weight of 516.60 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(cyanomethoxy)indol-1-yl]-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]benzonitrile is sourced from PubChem (CID 70342537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).