3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile

C23H22N6O — CID 135468068

IUPAC3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
SMILESCC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(C#N)ccc45)cc3c2)CC1
InChIInChI=1S/C23H22N6O/c1-15(30)29-8-6-28(7-9-29)14-17-3-5-20-18(10-17)12-22(25-20)23-19-4-2-16(13-24)11-21(19)26-27-23/h2-5,10-12,25H,6-9,14H2,1H3,(H,26,27)
InChIKeyPHMSPIZKLQNZQG-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.25
Rot. Bonds3

About 3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile

3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile (PubChem CID 135468068) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile.

Molecular Properties

Compound Name3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
PubChem CID135468068
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
SMILESCC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(C#N)ccc45)cc3c2)CC1
InChIInChI=1S/C23H22N6O/c1-15(30)29-8-6-28(7-9-29)14-17-3-5-20-18(10-17)12-22(25-20)23-19-4-2-16(13-24)11-21(19)26-27-23/h2-5,10-12,25H,6-9,14H2,1H3,(H,26,27)
InChIKeyPHMSPIZKLQNZQG-UHFFFAOYSA-N
XLogP3.25
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-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-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile?
The IUPAC name of 3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile (CID 135468068) is 3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile.
What is the SMILES notation for 3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile?
The canonical SMILES for 3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile is CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(C#N)ccc45)cc3c2)CC1.
What is the InChIKey of 3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile?
The InChIKey is PHMSPIZKLQNZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-15(30)29-8-6-28(7-9-29)14-17-3-5-20-18(10-17)12-22(25-20)23-19-4-2-16(13-24)11-21(19)26-27-23/h2-5,10-12,25H,6-9,14H2,1H3,(H,26,27).
What are the key properties of 3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile?
3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile is sourced from PubChem (CID 135468068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).