4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one

C20H19ClN2O — CID 500403

IUPAC4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
SMILESO=C1c2ccccc2C2(c3ccc(Cl)cc3)NC3CCCCC3N12
InChIInChI=1S/C20H19ClN2O/c21-14-11-9-13(10-12-14)20-16-6-2-1-5-15(16)19(24)23(20)18-8-4-3-7-17(18)22-20/h1-2,5-6,9-12,17-18,22H,3-4,7-8H2
InChIKeyMXXCXERMDNXHFJ-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.91
Rot. Bonds1

About 4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one

4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one (PubChem CID 500403) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is 4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one.

Molecular Properties

Compound Name4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
PubChem CID500403
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
SMILESO=C1c2ccccc2C2(c3ccc(Cl)cc3)NC3CCCCC3N12
InChIInChI=1S/C20H19ClN2O/c21-14-11-9-13(10-12-14)20-16-6-2-1-5-15(16)19(24)23(20)18-8-4-3-7-17(18)22-20/h1-2,5-6,9-12,17-18,22H,3-4,7-8H2
InChIKeyMXXCXERMDNXHFJ-UHFFFAOYSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one?
The IUPAC name of 4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one (CID 500403) is 4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one.
What is the SMILES notation for 4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one?
The canonical SMILES for 4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one is O=C1c2ccccc2C2(c3ccc(Cl)cc3)NC3CCCCC3N12.
What is the InChIKey of 4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one?
The InChIKey is MXXCXERMDNXHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c21-14-11-9-13(10-12-14)20-16-6-2-1-5-15(16)19(24)23(20)18-8-4-3-7-17(18)22-20/h1-2,5-6,9-12,17-18,22H,3-4,7-8H2.
What are the key properties of 4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one?
4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one has a molecular weight of 338.84 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one is sourced from PubChem (CID 500403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).