methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate

C34H28N4O3 — CID 102293330

IUPACmethyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
SMILESCOCCCn1c(-c2cccc3nc(-c4ccccc4)c4cc5ccccc5n4c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C34H28N4O3/c1-40-19-9-18-37-29-17-16-24(34(39)41-2)20-27(29)36-33(37)25-13-8-14-26-32(25)38-28-15-7-6-12-23(28)21-30(38)31(35-26)22-10-4-3-5-11-22/h3-8,10-17,20-21H,9,18-19H2,1-2H3
InChIKeyGLVFDHWKIDPHCX-UHFFFAOYSA-N
MW540.62 g/mol
LogP7.15
Rot. Bonds7

About methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate

methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate (PubChem CID 102293330) has the molecular formula C34H28N4O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
PubChem CID102293330
Molecular FormulaC34H28N4O3
Molecular Weight540.62 g/mol
Exact Mass540.22
IUPAC Namemethyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
SMILESCOCCCn1c(-c2cccc3nc(-c4ccccc4)c4cc5ccccc5n4c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C34H28N4O3/c1-40-19-9-18-37-29-17-16-24(34(39)41-2)20-27(29)36-33(37)25-13-8-14-26-32(25)38-28-15-7-6-12-23(28)21-30(38)31(35-26)22-10-4-3-5-11-22/h3-8,10-17,20-21H,9,18-19H2,1-2H3
InChIKeyGLVFDHWKIDPHCX-UHFFFAOYSA-N
XLogP7.15
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217254
methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 58217422
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348342
methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348494
methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217272
methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
CID 71600787
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
CID 102441051
methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 58217200
methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 71601280
methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217289
methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
CID 51348928
methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 71601188

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate (CID 102293330) is methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate is COCCCn1c(-c2cccc3nc(-c4ccccc4)c4cc5ccccc5n4c23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate?
The InChIKey is GLVFDHWKIDPHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O3/c1-40-19-9-18-37-29-17-16-24(34(39)41-2)20-27(29)36-33(37)25-13-8-14-26-32(25)38-28-15-7-6-12-23(28)21-30(38)31(35-26)22-10-4-3-5-11-22/h3-8,10-17,20-21H,9,18-19H2,1-2H3.
What are the key properties of methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate?
methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 102293330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).