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

C28H32N4 — CID 58384809

IUPAC2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole
SMILESC1=C(CCc2ccc(-c3ccc4nc(C5CCCC5)[nH]c4c3)cc2)CC([C@@H]2CCCN2)=N1
InChIInChI=1S/C28H32N4/c1-2-5-22(4-1)28-31-25-14-13-23(17-27(25)32-28)21-11-9-19(10-12-21)7-8-20-16-26(30-18-20)24-6-3-15-29-24/h9-14,17-18,22,24,29H,1-8,15-16H2,(H,31,32)/t24-/m0/s1
InChIKeyYXRMOJFSDKFEGE-DEOSSOPVSA-N
MW424.59 g/mol
LogP6.30
Rot. Bonds6

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

2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole (PubChem CID 58384809) has the molecular formula C28H32N4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole
PubChem CID58384809
Molecular FormulaC28H32N4
Molecular Weight424.59 g/mol
Exact Mass424.26
IUPAC Name2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole
SMILESC1=C(CCc2ccc(-c3ccc4nc(C5CCCC5)[nH]c4c3)cc2)CC([C@@H]2CCCN2)=N1
InChIInChI=1S/C28H32N4/c1-2-5-22(4-1)28-31-25-14-13-23(17-27(25)32-28)21-11-9-19(10-12-21)7-8-20-16-26(30-18-20)24-6-3-15-29-24/h9-14,17-18,22,24,29H,1-8,15-16H2,(H,31,32)/t24-/m0/s1
InChIKeyYXRMOJFSDKFEGE-DEOSSOPVSA-N
XLogP6.30
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole?
The IUPAC name of 2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole (CID 58384809) is 2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole is C1=C(CCc2ccc(-c3ccc4nc(C5CCCC5)[nH]c4c3)cc2)CC([C@@H]2CCCN2)=N1.
What is the InChIKey of 2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole?
The InChIKey is YXRMOJFSDKFEGE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32N4/c1-2-5-22(4-1)28-31-25-14-13-23(17-27(25)32-28)21-11-9-19(10-12-21)7-8-20-16-26(30-18-20)24-6-3-15-29-24/h9-14,17-18,22,24,29H,1-8,15-16H2,(H,31,32)/t24-/m0/s1.
What are the key properties of 2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole?
2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole has a molecular weight of 424.59 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-6-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethyl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 58384809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).