2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole

C28H28N4 — CID 58384734

IUPAC2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole
SMILESC(#Cc1ccc2nc(C3CCCC3)[nH]c2c1)c1ccc(C2=CN=C([C@@H]3CCCN3)C2)cc1
InChIInChI=1S/C28H28N4/c1-2-5-22(4-1)28-31-25-14-11-20(16-27(25)32-28)8-7-19-9-12-21(13-10-19)23-17-26(30-18-23)24-6-3-15-29-24/h9-14,16,18,22,24,29H,1-6,15,17H2,(H,31,32)/t24-/m0/s1
InChIKeyXDQJVEFJLXIXIO-DEOSSOPVSA-N
MW420.56 g/mol
LogP5.56
Rot. Bonds3

About 2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole

2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole (PubChem CID 58384734) has the molecular formula C28H28N4 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole
PubChem CID58384734
Molecular FormulaC28H28N4
Molecular Weight420.56 g/mol
Exact Mass420.23
IUPAC Name2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole
SMILESC(#Cc1ccc2nc(C3CCCC3)[nH]c2c1)c1ccc(C2=CN=C([C@@H]3CCCN3)C2)cc1
InChIInChI=1S/C28H28N4/c1-2-5-22(4-1)28-31-25-14-11-20(16-27(25)32-28)8-7-19-9-12-21(13-10-19)23-17-26(30-18-23)24-6-3-15-29-24/h9-14,16,18,22,24,29H,1-6,15,17H2,(H,31,32)/t24-/m0/s1
InChIKeyXDQJVEFJLXIXIO-DEOSSOPVSA-N
XLogP5.56
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole?
The IUPAC name of 2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole (CID 58384734) is 2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole.
What is the SMILES notation for 2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole?
The canonical SMILES for 2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole is C(#Cc1ccc2nc(C3CCCC3)[nH]c2c1)c1ccc(C2=CN=C([C@@H]3CCCN3)C2)cc1.
What is the InChIKey of 2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole?
The InChIKey is XDQJVEFJLXIXIO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N4/c1-2-5-22(4-1)28-31-25-14-11-20(16-27(25)32-28)8-7-19-9-12-21(13-10-19)23-17-26(30-18-23)24-6-3-15-29-24/h9-14,16,18,22,24,29H,1-6,15,17H2,(H,31,32)/t24-/m0/s1.
What are the key properties of 2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole?
2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole has a molecular weight of 420.56 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole is sourced from PubChem (CID 58384734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).