methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate

C33H34N4O2 — CID 102293325

IUPACmethyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3c1-n1c(cc4ccccc41)C1(CCCCC1)N3)n2CC(C)C
InChIInChI=1S/C33H34N4O2/c1-21(2)20-36-28-15-14-23(32(38)39-3)18-26(28)34-31(36)24-11-9-12-25-30(24)37-27-13-6-5-10-22(27)19-29(37)33(35-25)16-7-4-8-17-33/h5-6,9-15,18-19,21,35H,4,7-8,16-17,20H2,1-3H3
InChIKeyBUDXHCBDMQGMKP-UHFFFAOYSA-N
MW518.66 g/mol
LogP7.67
Rot. Bonds4

About methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate

methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate (PubChem CID 102293325) has the molecular formula C33H34N4O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate
PubChem CID102293325
Molecular FormulaC33H34N4O2
Molecular Weight518.66 g/mol
Exact Mass518.27
IUPAC Namemethyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3c1-n1c(cc4ccccc41)C1(CCCCC1)N3)n2CC(C)C
InChIInChI=1S/C33H34N4O2/c1-21(2)20-36-28-15-14-23(32(38)39-3)18-26(28)34-31(36)24-11-9-12-25-30(24)37-27-13-6-5-10-22(27)19-29(37)33(35-25)16-7-4-8-17-33/h5-6,9-15,18-19,21,35H,4,7-8,16-17,20H2,1-3H3
InChIKeyBUDXHCBDMQGMKP-UHFFFAOYSA-N
XLogP7.67
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-(6,6-dimethyl-5H-indolo[1,2-a]quinoxalin-1-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate
CID 102293323
methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348494
methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 155599061
methyl 6-(3-hydroxypropyl)-6-methyl-5H-indolo[1,2-a]quinoxaline-2-carboxylate
CID 46222735
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348342
methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 139176016
methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
CID 102293330
methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 71601280
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 58217422
methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217272
2-[2-(2-methylphenyl)-1-(2-methylpropyl)benzimidazol-5-yl]acetic acid
CID 94742956

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate (CID 102293325) is methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3c1-n1c(cc4ccccc41)C1(CCCCC1)N3)n2CC(C)C.
What is the InChIKey of methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate?
The InChIKey is BUDXHCBDMQGMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O2/c1-21(2)20-36-28-15-14-23(32(38)39-3)18-26(28)34-31(36)24-11-9-12-25-30(24)37-27-13-6-5-10-22(27)19-29(37)33(35-25)16-7-4-8-17-33/h5-6,9-15,18-19,21,35H,4,7-8,16-17,20H2,1-3H3.
What are the key properties of methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate?
methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 7.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate is sourced from PubChem (CID 102293325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).