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

C32H26N4O3S — CID 102293331

IUPACmethyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
SMILESCOCCCn1c(-c2cccc3nc(-c4cccs4)c4cc5ccccc5n4c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C32H26N4O3S/c1-38-16-7-15-35-26-14-13-21(32(37)39-2)18-24(26)34-31(35)22-9-5-10-23-30(22)36-25-11-4-3-8-20(25)19-27(36)29(33-23)28-12-6-17-40-28/h3-6,8-14,17-19H,7,15-16H2,1-2H3
InChIKeyCRCISKTUHOJGNE-UHFFFAOYSA-N
MW546.65 g/mol
LogP7.21
Rot. Bonds7

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

methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate (PubChem CID 102293331) has the molecular formula C32H26N4O3S and a molecular weight of 546.65 g/mol. Its IUPAC name is methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
PubChem CID102293331
Molecular FormulaC32H26N4O3S
Molecular Weight546.65 g/mol
Exact Mass546.17
IUPAC Namemethyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
SMILESCOCCCn1c(-c2cccc3nc(-c4cccs4)c4cc5ccccc5n4c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C32H26N4O3S/c1-38-16-7-15-35-26-14-13-21(32(37)39-2)18-24(26)34-31(35)22-9-5-10-23-30(22)36-25-11-4-3-8-20(25)19-27(36)29(33-23)28-12-6-17-40-28/h3-6,8-14,17-19H,7,15-16H2,1-2H3
InChIKeyCRCISKTUHOJGNE-UHFFFAOYSA-N
XLogP7.21
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

Ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate
CID 2999624
Methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate
CID 67606874
Benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3844247
methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 44534658
ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 44534881
1-Cyclohexyl-2-thien-2-YL-1H-benzimidazole-5-carboxylic acid
CID 491103
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(3-thienyl)-
CID 491116
Ethyl-1-[2-(dimethylamino)ethyl]-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylate
CID 76281186
Ethyl 2-(9-ethyl-9H-carbazol-3-yl)-1-(oxetan-3-ylmethyl)-1H-benzimidazole-5-carboxylate
CID 122420941
US11833156, Example 76
CID 138503233
methyl 1-(3-aminopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxylate
CID 44432438
cyclohexyl 1-(3-aminopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxylate
CID 44432439

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate (CID 102293331) is methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate is COCCCn1c(-c2cccc3nc(-c4cccs4)c4cc5ccccc5n4c23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate?
The InChIKey is CRCISKTUHOJGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O3S/c1-38-16-7-15-35-26-14-13-21(32(37)39-2)18-24(26)34-31(35)22-9-5-10-23-30(22)36-25-11-4-3-8-20(25)19-27(36)29(33-23)28-12-6-17-40-28/h3-6,8-14,17-19H,7,15-16H2,1-2H3.
What are the key properties of methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate?
methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxypropyl)-2-(6-thiophen-2-ylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 102293331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).