methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate

C22H30N3O5+ — CID 7174861

IUPACmethyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2c(C(=O)OC)n(C)c3cccc(C)c23)CC1
InChIInChI=1S/C22H29N3O5/c1-5-30-21(27)15-9-11-25(12-10-15)13-17(26)23-19-18-14(2)7-6-8-16(18)24(3)20(19)22(28)29-4/h6-8,15H,5,9-13H2,1-4H3,(H,23,26)/p+1
InChIKeyHEVVJHICERUQDY-UHFFFAOYSA-O
MW416.50 g/mol
LogP1.07
Rot. Bonds6

About methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate

methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate (PubChem CID 7174861) has the molecular formula C22H30N3O5+ and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate
PubChem CID7174861
Molecular FormulaC22H30N3O5+
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Namemethyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2c(C(=O)OC)n(C)c3cccc(C)c23)CC1
InChIInChI=1S/C22H29N3O5/c1-5-30-21(27)15-9-11-25(12-10-15)13-17(26)23-19-18-14(2)7-6-8-16(18)24(3)20(19)22(28)29-4/h6-8,15H,5,9-13H2,1-4H3,(H,23,26)/p+1
InChIKeyHEVVJHICERUQDY-UHFFFAOYSA-O
XLogP1.07
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate
CID 665785
ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931602
ethyl 1-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 2421643
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate
CID 3759676
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931614
ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8931570
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931490
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 2048187

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate (CID 7174861) is methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)Nc2c(C(=O)OC)n(C)c3cccc(C)c23)CC1.
What is the InChIKey of methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate?
The InChIKey is HEVVJHICERUQDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O5/c1-5-30-21(27)15-9-11-25(12-10-15)13-17(26)23-19-18-14(2)7-6-8-16(18)24(3)20(19)22(28)29-4/h6-8,15H,5,9-13H2,1-4H3,(H,23,26)/p+1.
What are the key properties of methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate?
methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate is sourced from PubChem (CID 7174861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).