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

C36H38ClN3O7 — CID 58408738

IUPAC[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(-c3cccc(OCCOCCOCCOCCO)c3)[nH]c2c1
InChIInChI=1S/C36H38ClN3O7/c1-23-4-2-7-28-32(42)20-31-34(33(23)28)26(21-37)22-40(31)36(43)25-8-9-29-30(19-25)39-35(38-29)24-5-3-6-27(18-24)47-17-16-46-15-14-45-13-12-44-11-10-41/h2-9,18-20,26,41-42H,10-17,21-22H2,1H3,(H,38,39)/t26-/m1/s1
InChIKeyCLNQZIYSCBEUFG-AREMUKBSSA-N
MW660.17 g/mol
LogP5.80
Rot. Bonds15

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

[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone (PubChem CID 58408738) has the molecular formula C36H38ClN3O7 and a molecular weight of 660.17 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]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-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone
PubChem CID58408738
Molecular FormulaC36H38ClN3O7
Molecular Weight660.17 g/mol
Exact Mass659.24
IUPAC Name[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(-c3cccc(OCCOCCOCCOCCO)c3)[nH]c2c1
InChIInChI=1S/C36H38ClN3O7/c1-23-4-2-7-28-32(42)20-31-34(33(23)28)26(21-37)22-40(31)36(43)25-8-9-29-30(19-25)39-35(38-29)24-5-3-6-27(18-24)47-17-16-46-15-14-45-13-12-44-11-10-41/h2-9,18-20,26,41-42H,10-17,21-22H2,1H3,(H,38,39)/t26-/m1/s1
InChIKeyCLNQZIYSCBEUFG-AREMUKBSSA-N
XLogP5.80
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.17
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]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-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone (CID 58408738) is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]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-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]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-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(-c3cccc(OCCOCCOCCOCCO)c3)[nH]c2c1.
What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone?
The InChIKey is CLNQZIYSCBEUFG-AREMUKBSSA-N. The full InChI is InChI=1S/C36H38ClN3O7/c1-23-4-2-7-28-32(42)20-31-34(33(23)28)26(21-37)22-40(31)36(43)25-8-9-29-30(19-25)39-35(38-29)24-5-3-6-27(18-24)47-17-16-46-15-14-45-13-12-44-11-10-41/h2-9,18-20,26,41-42H,10-17,21-22H2,1H3,(H,38,39)/t26-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone?
[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone has a molecular weight of 660.17 g/mol, XLogP of 5.80, 15 rotatable bonds, 3 hydrogen bond donors, and 8 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-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 58408738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).