5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile

C21H18BrN3O — CID 18676474

IUPAC5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile
SMILESN#CCCCC(c1cccc(Br)c1)n1ccc2cccc(OCC#N)c21
InChIInChI=1S/C21H18BrN3O/c22-18-7-3-6-17(15-18)19(8-1-2-11-23)25-13-10-16-5-4-9-20(21(16)25)26-14-12-24/h3-7,9-10,13,15,19H,1-2,8,14H2
InChIKeyYNIDCQKFVIGRCE-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.59
Rot. Bonds7

About 5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile

5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile (PubChem CID 18676474) has the molecular formula C21H18BrN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is 5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile
PubChem CID18676474
Molecular FormulaC21H18BrN3O
Molecular Weight408.30 g/mol
Exact Mass407.06
IUPAC Name5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile
SMILESN#CCCCC(c1cccc(Br)c1)n1ccc2cccc(OCC#N)c21
InChIInChI=1S/C21H18BrN3O/c22-18-7-3-6-17(15-18)19(8-1-2-11-23)25-13-10-16-5-4-9-20(21(16)25)26-14-12-24/h3-7,9-10,13,15,19H,1-2,8,14H2
InChIKeyYNIDCQKFVIGRCE-UHFFFAOYSA-N
XLogP5.59
TPSA61.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile?
The IUPAC name of 5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile (CID 18676474) is 5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile.
What is the SMILES notation for 5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile?
The canonical SMILES for 5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile is N#CCCCC(c1cccc(Br)c1)n1ccc2cccc(OCC#N)c21.
What is the InChIKey of 5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile?
The InChIKey is YNIDCQKFVIGRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O/c22-18-7-3-6-17(15-18)19(8-1-2-11-23)25-13-10-16-5-4-9-20(21(16)25)26-14-12-24/h3-7,9-10,13,15,19H,1-2,8,14H2.
What are the key properties of 5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile?
5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile has a molecular weight of 408.30 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile is sourced from PubChem (CID 18676474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).