3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile

C26H26N4O — CID 68907889

IUPAC3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]nc(-c3ccc4cc(OCCN5CCCCCC5)ccc4c3)c2c1
InChIInChI=1S/C26H26N4O/c27-18-19-5-10-25-24(15-19)26(29-28-25)22-7-6-21-17-23(9-8-20(21)16-22)31-14-13-30-11-3-1-2-4-12-30/h5-10,15-17H,1-4,11-14H2,(H,28,29)
InChIKeyMZXIBUBTAVNUIB-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.51
Rot. Bonds5

About 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile

3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile (PubChem CID 68907889) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile.

Molecular Properties

Compound Name3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile
PubChem CID68907889
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]nc(-c3ccc4cc(OCCN5CCCCCC5)ccc4c3)c2c1
InChIInChI=1S/C26H26N4O/c27-18-19-5-10-25-24(15-19)26(29-28-25)22-7-6-21-17-23(9-8-20(21)16-22)31-14-13-30-11-3-1-2-4-12-30/h5-10,15-17H,1-4,11-14H2,(H,28,29)
InChIKeyMZXIBUBTAVNUIB-UHFFFAOYSA-N
XLogP5.51
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile?
The IUPAC name of 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile (CID 68907889) is 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile.
What is the SMILES notation for 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile?
The canonical SMILES for 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile is N#Cc1ccc2[nH]nc(-c3ccc4cc(OCCN5CCCCCC5)ccc4c3)c2c1.
What is the InChIKey of 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile?
The InChIKey is MZXIBUBTAVNUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c27-18-19-5-10-25-24(15-19)26(29-28-25)22-7-6-21-17-23(9-8-20(21)16-22)31-14-13-30-11-3-1-2-4-12-30/h5-10,15-17H,1-4,11-14H2,(H,28,29).
What are the key properties of 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile?
3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile has a molecular weight of 410.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile is sourced from PubChem (CID 68907889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).