[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone

C29H24ClN3O4 — CID 58408824

IUPAC[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone
SMILESCOc1ccc(-c2nc3ccc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)cc3[nH]2)cc1O
InChIInChI=1S/C29H24ClN3O4/c1-15-4-3-5-19-23(34)12-22-27(26(15)19)18(13-30)14-33(22)29(36)17-6-8-20-21(10-17)32-28(31-20)16-7-9-25(37-2)24(35)11-16/h3-12,18,34-35H,13-14H2,1-2H3,(H,31,32)/t18-/m1/s1
InChIKeyBLWZITNDCFPJGA-GOSISDBHSA-N
MW513.98 g/mol
LogP6.09
Rot. Bonds4

About [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone

[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone (PubChem CID 58408824) has the molecular formula C29H24ClN3O4 and a molecular weight of 513.98 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone
PubChem CID58408824
Molecular FormulaC29H24ClN3O4
Molecular Weight513.98 g/mol
Exact Mass513.15
IUPAC Name[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone
SMILESCOc1ccc(-c2nc3ccc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)cc3[nH]2)cc1O
InChIInChI=1S/C29H24ClN3O4/c1-15-4-3-5-19-23(34)12-22-27(26(15)19)18(13-30)14-33(22)29(36)17-6-8-20-21(10-17)32-28(31-20)16-7-9-25(37-2)24(35)11-16/h3-12,18,34-35H,13-14H2,1-2H3,(H,31,32)/t18-/m1/s1
InChIKeyBLWZITNDCFPJGA-GOSISDBHSA-N
XLogP6.09
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.98
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone (CID 58408824) is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone is COc1ccc(-c2nc3ccc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)cc3[nH]2)cc1O.
What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone?
The InChIKey is BLWZITNDCFPJGA-GOSISDBHSA-N. The full InChI is InChI=1S/C29H24ClN3O4/c1-15-4-3-5-19-23(34)12-22-27(26(15)19)18(13-30)14-33(22)29(36)17-6-8-20-21(10-17)32-28(31-20)16-7-9-25(37-2)24(35)11-16/h3-12,18,34-35H,13-14H2,1-2H3,(H,31,32)/t18-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone?
[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone has a molecular weight of 513.98 g/mol, XLogP of 6.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3-hydroxy-4-methoxyphenyl)-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 58408824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).