2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile

C25H17N5O2 — CID 58191068

IUPAC2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc(C(=O)CC2=NC=CC2)c2nc(CC(=O)c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=1S/C25H17N5O2/c26-13-15-8-19(22(31)11-18-6-3-7-27-18)25-21(9-15)29-24(30-25)12-23(32)20-10-16-4-1-2-5-17(16)14-28-20/h1-5,7-10,14H,6,11-12H2,(H,29,30)
InChIKeyUJLBCPLIRJFDFM-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.34
Rot. Bonds6

About 2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile

2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 58191068) has the molecular formula C25H17N5O2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile
PubChem CID58191068
Molecular FormulaC25H17N5O2
Molecular Weight419.44 g/mol
Exact Mass419.14
IUPAC Name2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc(C(=O)CC2=NC=CC2)c2nc(CC(=O)c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=1S/C25H17N5O2/c26-13-15-8-19(22(31)11-18-6-3-7-27-18)25-21(9-15)29-24(30-25)12-23(32)20-10-16-4-1-2-5-17(16)14-28-20/h1-5,7-10,14H,6,11-12H2,(H,29,30)
InChIKeyUJLBCPLIRJFDFM-UHFFFAOYSA-N
XLogP4.34
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile (CID 58191068) is 2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile is N#Cc1cc(C(=O)CC2=NC=CC2)c2nc(CC(=O)c3cc4ccccc4cn3)[nH]c2c1.
What is the InChIKey of 2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is UJLBCPLIRJFDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O2/c26-13-15-8-19(22(31)11-18-6-3-7-27-18)25-21(9-15)29-24(30-25)12-23(32)20-10-16-4-1-2-5-17(16)14-28-20/h1-5,7-10,14H,6,11-12H2,(H,29,30).
What are the key properties of 2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile?
2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 419.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isoquinolin-3-yl-2-oxoethyl)-7-[2-(3H-pyrrol-2-yl)acetyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 58191068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).