methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate

C25H31N4O4+ — CID 2024768

IUPACmethyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C25H30N4O4/c1-16-8-9-17(2)19(14-16)29-12-10-28(11-13-29)15-21(30)27-23-22-18(6-5-7-20(22)32-3)26-24(23)25(31)33-4/h5-9,14,26H,10-13,15H2,1-4H3,(H,27,30)/p+1
InChIKeyZOZLIRJDYFTAQL-UHFFFAOYSA-O
MW451.55 g/mol
LogP1.92
Rot. Bonds6

About methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate

methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate (PubChem CID 2024768) has the molecular formula C25H31N4O4+ and a molecular weight of 451.55 g/mol. Its IUPAC name is methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
PubChem CID2024768
Molecular FormulaC25H31N4O4+
Molecular Weight451.55 g/mol
Exact Mass451.23
IUPAC Namemethyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C25H30N4O4/c1-16-8-9-17(2)19(14-16)29-12-10-28(11-13-29)15-21(30)27-23-22-18(6-5-7-20(22)32-3)26-24(23)25(31)33-4/h5-9,14,26H,10-13,15H2,1-4H3,(H,27,30)/p+1
InChIKeyZOZLIRJDYFTAQL-UHFFFAOYSA-O
XLogP1.92
TPSA88.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2024769
methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2020591
methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 7528545
methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2007842
methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 2048187
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2685021
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8726255
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8704671
methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 7524670
methyl 5-methyl-3-[(2-thiomorpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 7380780
methyl 4-methoxy-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 3809480
2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol
CID 7440971

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate (CID 2024768) is methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1CCN(c2cc(C)ccc2C)CC1.
What is the InChIKey of methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The InChIKey is ZOZLIRJDYFTAQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N4O4/c1-16-8-9-17(2)19(14-16)29-12-10-28(11-13-29)15-21(30)27-23-22-18(6-5-7-20(22)32-3)26-24(23)25(31)33-4/h5-9,14,26H,10-13,15H2,1-4H3,(H,27,30)/p+1.
What are the key properties of methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 2024768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).