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

C23H34N4O3+2 — CID 2014742

IUPACmethyl 3-[[2-(4-cyclohexylpiperazine-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+](C2CCCCC2)CC1
InChIInChI=1S/C23H32N4O3/c1-16-8-9-18-19(14-16)24-22(23(29)30-2)21(18)25-20(28)15-26-10-12-27(13-11-26)17-6-4-3-5-7-17/h8-9,14,17,24H,3-7,10-13,15H2,1-2H3,(H,25,28)/p+2
InChIKeyUPPKYXOMLLZLLA-UHFFFAOYSA-P
MW414.55 g/mol
LogP0.32
Rot. Bonds5

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

methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate (PubChem CID 2014742) has the molecular formula C23H34N4O3+2 and a molecular weight of 414.55 g/mol. Its IUPAC name is methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
PubChem CID2014742
Molecular FormulaC23H34N4O3+2
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Namemethyl 3-[[2-(4-cyclohexylpiperazine-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+](C2CCCCC2)CC1
InChIInChI=1S/C23H32N4O3/c1-16-8-9-18-19(14-16)24-22(23(29)30-2)21(18)25-20(28)15-26-10-12-27(13-11-26)17-6-4-3-5-7-17/h8-9,14,17,24H,3-7,10-13,15H2,1-2H3,(H,25,28)/p+2
InChIKeyUPPKYXOMLLZLLA-UHFFFAOYSA-P
XLogP0.32
TPSA80.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 7524670
methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7587452
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-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 2007878
ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944323
methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
CID 7530140
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-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 2048187
methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 6956860
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 930919

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate (CID 2014742) is methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-cyclohexylpiperazine-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+](C2CCCCC2)CC1.
What is the InChIKey of methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The InChIKey is UPPKYXOMLLZLLA-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H32N4O3/c1-16-8-9-18-19(14-16)24-22(23(29)30-2)21(18)25-20(28)15-26-10-12-27(13-11-26)17-6-4-3-5-7-17/h8-9,14,17,24H,3-7,10-13,15H2,1-2H3,(H,25,28)/p+2.
What are the key properties of methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 0.32, 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-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 2014742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).