5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole

C27H26N4 — CID 142890004

IUPAC5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole
SMILESCc1ccc(-c2ccc(C#Cc3ccc4c(c3)ncn4CCN3CCCC3)nc2)cc1
InChIInChI=1S/C27H26N4/c1-21-4-8-23(9-5-21)24-10-12-25(28-19-24)11-6-22-7-13-27-26(18-22)29-20-31(27)17-16-30-14-2-3-15-30/h4-5,7-10,12-13,18-20H,2-3,14-17H2,1H3
InChIKeyGCWGNZJZIXSREO-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.90
Rot. Bonds4

About 5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole

5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole (PubChem CID 142890004) has the molecular formula C27H26N4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole
PubChem CID142890004
Molecular FormulaC27H26N4
Molecular Weight406.53 g/mol
Exact Mass406.22
IUPAC Name5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole
SMILESCc1ccc(-c2ccc(C#Cc3ccc4c(c3)ncn4CCN3CCCC3)nc2)cc1
InChIInChI=1S/C27H26N4/c1-21-4-8-23(9-5-21)24-10-12-25(28-19-24)11-6-22-7-13-27-26(18-22)29-20-31(27)17-16-30-14-2-3-15-30/h4-5,7-10,12-13,18-20H,2-3,14-17H2,1H3
InChIKeyGCWGNZJZIXSREO-UHFFFAOYSA-N
XLogP4.90
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
The IUPAC name of 5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole (CID 142890004) is 5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole.
What is the SMILES notation for 5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
The canonical SMILES for 5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole is Cc1ccc(-c2ccc(C#Cc3ccc4c(c3)ncn4CCN3CCCC3)nc2)cc1.
What is the InChIKey of 5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
The InChIKey is GCWGNZJZIXSREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4/c1-21-4-8-23(9-5-21)24-10-12-25(28-19-24)11-6-22-7-13-27-26(18-22)29-20-31(27)17-16-30-14-2-3-15-30/h4-5,7-10,12-13,18-20H,2-3,14-17H2,1H3.
What are the key properties of 5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole has a molecular weight of 406.53 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole is sourced from PubChem (CID 142890004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).