2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole

C17H22ClN3 — CID 102892652

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(C2NCC3CCCC32)nc2ccc(Cl)cc21
InChIInChI=1S/C17H22ClN3/c1-10(2)21-15-8-12(18)6-7-14(15)20-17(21)16-13-5-3-4-11(13)9-19-16/h6-8,10-11,13,16,19H,3-5,9H2,1-2H3
InChIKeyAQHQCJLHLBZHJA-UHFFFAOYSA-N
MW303.84 g/mol
LogP4.33
Rot. Bonds2

About 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole

2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole (PubChem CID 102892652) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole
PubChem CID102892652
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(C2NCC3CCCC32)nc2ccc(Cl)cc21
InChIInChI=1S/C17H22ClN3/c1-10(2)21-15-8-12(18)6-7-14(15)20-17(21)16-13-5-3-4-11(13)9-19-16/h6-8,10-11,13,16,19H,3-5,9H2,1-2H3
InChIKeyAQHQCJLHLBZHJA-UHFFFAOYSA-N
XLogP4.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole (CID 102892652) is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole is CC(C)n1c(C2NCC3CCCC32)nc2ccc(Cl)cc21.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole?
The InChIKey is AQHQCJLHLBZHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-10(2)21-15-8-12(18)6-7-14(15)20-17(21)16-13-5-3-4-11(13)9-19-16/h6-8,10-11,13,16,19H,3-5,9H2,1-2H3.
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole?
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole has a molecular weight of 303.84 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-6-chloro-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 102892652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).