methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate

C19H28N4O3+2 — CID 2048187

IUPACmethyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate
SMILESCC[NH+]1CC[NH+](CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(C)c23)CC1
InChIInChI=1S/C19H26N4O3/c1-4-22-8-10-23(11-9-22)12-15(24)21-17-16-13(2)6-5-7-14(16)20-18(17)19(25)26-3/h5-7,20H,4,8-12H2,1-3H3,(H,21,24)/p+2
InChIKeyOYLHNMBZKKKPIP-UHFFFAOYSA-P
MW360.46 g/mol
LogP-1.00
Rot. Bonds5

About methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate

methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate (PubChem CID 2048187) has the molecular formula C19H28N4O3+2 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate
PubChem CID2048187
Molecular FormulaC19H28N4O3+2
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Namemethyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate
SMILESCC[NH+]1CC[NH+](CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(C)c23)CC1
InChIInChI=1S/C19H26N4O3/c1-4-22-8-10-23(11-9-22)12-15(24)21-17-16-13(2)6-5-7-14(16)20-18(17)19(25)26-3/h5-7,20H,4,8-12H2,1-3H3,(H,21,24)/p+2
InChIKeyOYLHNMBZKKKPIP-UHFFFAOYSA-P
XLogP-1.00
TPSA80.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2024768
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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 7714437
methyl 4-methyl-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 4663468
methyl 3,4-dimethyl-1H-indole-2-carboxylate
CID 151780672
methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 7524670
methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2013690
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 2042049
methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 7528545
methyl 5-methyl-3-[(2-thiomorpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 7380780
methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7390622
methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 2014742

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate (CID 2048187) is methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate is CC[NH+]1CC[NH+](CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(C)c23)CC1.
What is the InChIKey of methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate?
The InChIKey is OYLHNMBZKKKPIP-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H26N4O3/c1-4-22-8-10-23(11-9-22)12-15(24)21-17-16-13(2)6-5-7-14(16)20-18(17)19(25)26-3/h5-7,20H,4,8-12H2,1-3H3,(H,21,24)/p+2.
What are the key properties of methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate?
methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate has a molecular weight of 360.46 g/mol, XLogP of -1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 2048187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).