[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone

C28H22ClN3O2 — CID 58408572

IUPAC[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C28H22ClN3O2/c1-16-6-5-9-20-24(33)13-23-26(25(16)20)19(14-29)15-32(23)28(34)18-10-11-21-22(12-18)31-27(30-21)17-7-3-2-4-8-17/h2-13,19,33H,14-15H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyONWZORSOPUOERN-LJQANCHMSA-N
MW467.96 g/mol
LogP6.38
Rot. Bonds3

About [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone

[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone (PubChem CID 58408572) has the molecular formula C28H22ClN3O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone
PubChem CID58408572
Molecular FormulaC28H22ClN3O2
Molecular Weight467.96 g/mol
Exact Mass467.14
IUPAC Name[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C28H22ClN3O2/c1-16-6-5-9-20-24(33)13-23-26(25(16)20)19(14-29)15-32(23)28(34)18-10-11-21-22(12-18)31-27(30-21)17-7-3-2-4-8-17/h2-13,19,33H,14-15H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyONWZORSOPUOERN-LJQANCHMSA-N
XLogP6.38
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone (CID 58408572) is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone?
The InChIKey is ONWZORSOPUOERN-LJQANCHMSA-N. The full InChI is InChI=1S/C28H22ClN3O2/c1-16-6-5-9-20-24(33)13-23-26(25(16)20)19(14-29)15-32(23)28(34)18-10-11-21-22(12-18)31-27(30-21)17-7-3-2-4-8-17/h2-13,19,33H,14-15H2,1H3,(H,30,31)/t19-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone?
[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone has a molecular weight of 467.96 g/mol, XLogP of 6.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 58408572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).