methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate

C21H20N4O3 — CID 46188080

IUPACmethyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(NCCc2cn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C21H20N4O3/c1-27-20(26)19-23-24-21(28-19)22-12-11-16-14-25(13-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-10,14H,11-13H2,1H3,(H,22,24)
InChIKeyMPXKHBZOULPEAI-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.51
Rot. Bonds7

About methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate

methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 46188080) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate
PubChem CID46188080
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(NCCc2cn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C21H20N4O3/c1-27-20(26)19-23-24-21(28-19)22-12-11-16-14-25(13-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-10,14H,11-13H2,1H3,(H,22,24)
InChIKeyMPXKHBZOULPEAI-UHFFFAOYSA-N
XLogP3.51
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
N-[2-(1-benzylindol-3-yl)ethyl]-6-methyl-1,2,4,5-tetrazin-3-amine
CID 101017415
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
2-(1-benzylindol-3-yl)ethanol
CID 13134935
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
2-(1-benzyl-4-oxoquinolin-3-yl)acetic acid
CID 45275194
1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one
CID 71397780
3-(1-benzylindol-3-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 4616420
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 124825077
3-(1-benzylindol-3-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 5059595
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1-benzylindole-3-carboxylate
CID 56810356

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate (CID 46188080) is methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(NCCc2cn(Cc3ccccc3)c3ccccc23)o1.
What is the InChIKey of methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is MPXKHBZOULPEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-27-20(26)19-23-24-21(28-19)22-12-11-16-14-25(13-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-10,14H,11-13H2,1H3,(H,22,24).
What are the key properties of methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate?
methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 46188080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).