ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate

C20H31N3O3+2 — CID 6979080

IUPACethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CC[NH+]2CC[NH+](C)CC2)c2ccc(OC)cc12
InChIInChI=1S/C20H29N3O3/c1-5-26-20(24)19-15(2)23(13-12-22-10-8-21(3)9-11-22)18-7-6-16(25-4)14-17(18)19/h6-7,14H,5,8-13H2,1-4H3/p+2
InChIKeyJRYZLOINKNIRJT-UHFFFAOYSA-P
MW361.49 g/mol
LogP-0.45
Rot. Bonds6

About ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate

ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate (PubChem CID 6979080) has the molecular formula C20H31N3O3+2 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate
PubChem CID6979080
Molecular FormulaC20H31N3O3+2
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nameethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CC[NH+]2CC[NH+](C)CC2)c2ccc(OC)cc12
InChIInChI=1S/C20H29N3O3/c1-5-26-20(24)19-15(2)23(13-12-22-10-8-21(3)9-11-22)18-7-6-16(25-4)14-17(18)19/h6-7,14H,5,8-13H2,1-4H3/p+2
InChIKeyJRYZLOINKNIRJT-UHFFFAOYSA-P
XLogP-0.45
TPSA49.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-methoxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99990777
ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate
CID 23589053
ethyl 5-cyclopentyloxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99991134
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
ethyl 5-[2-[(2,5-dimethylpyrrol-1-yl)amino]-2-oxoethoxy]-1-(2-hydroxyethyl)-2-methylindole-3-carboxylate
CID 125113663
tetraethyl 6-methoxynaphthalene-1,2,3,4-tetracarboxylate
CID 11733003
ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 56690107
ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate
CID 11697608
ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884
ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate
CID 3488357
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate?
The IUPAC name of ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate (CID 6979080) is ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate?
The canonical SMILES for ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate is CCOC(=O)c1c(C)n(CC[NH+]2CC[NH+](C)CC2)c2ccc(OC)cc12.
What is the InChIKey of ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate?
The InChIKey is JRYZLOINKNIRJT-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H29N3O3/c1-5-26-20(24)19-15(2)23(13-12-22-10-8-21(3)9-11-22)18-7-6-16(25-4)14-17(18)19/h6-7,14H,5,8-13H2,1-4H3/p+2.
What are the key properties of ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate?
ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate has a molecular weight of 361.49 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate is sourced from PubChem (CID 6979080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).