methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate

C19H28N4O4+2 — CID 7524670

IUPACmethyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CC[NH+](CCO)CC1
InChIInChI=1S/C19H26N4O4/c1-13-3-4-14-15(11-13)20-18(19(26)27-2)17(14)21-16(25)12-23-7-5-22(6-8-23)9-10-24/h3-4,11,20,24H,5-10,12H2,1-2H3,(H,21,25)/p+2
InChIKeyVFNCWQLUKLWYOW-UHFFFAOYSA-P
MW376.46 g/mol
LogP-2.02
Rot. Bonds6

About methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate

methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate (PubChem CID 7524670) has the molecular formula C19H28N4O4+2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
PubChem CID7524670
Molecular FormulaC19H28N4O4+2
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Namemethyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CC[NH+](CCO)CC1
InChIInChI=1S/C19H26N4O4/c1-13-3-4-14-15(11-13)20-18(19(26)27-2)17(14)21-16(25)12-23-7-5-22(6-8-23)9-10-24/h3-4,11,20,24H,5-10,12H2,1-2H3,(H,21,25)/p+2
InChIKeyVFNCWQLUKLWYOW-UHFFFAOYSA-P
XLogP-2.02
TPSA100.30 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 5-2.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 2014742
methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 7528545
methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7587452
methyl 5-methyl-3-[(2-thiomorpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 7380780
methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
CID 7530140
ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944323
methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 2048187
methyl 3-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 2007878
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,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7390622
methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7407187
methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 6956860

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate (CID 7524670) is methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CC[NH+](CCO)CC1.
What is the InChIKey of methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The InChIKey is VFNCWQLUKLWYOW-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H26N4O4/c1-13-3-4-14-15(11-13)20-18(19(26)27-2)17(14)21-16(25)12-23-7-5-22(6-8-23)9-10-24/h3-4,11,20,24H,5-10,12H2,1-2H3,(H,21,25)/p+2.
What are the key properties of methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate has a molecular weight of 376.46 g/mol, XLogP of -2.02, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 7524670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).