ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate

C19H26N3O3+ — CID 6944323

IUPACethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[NH+]1CCCCC1
InChIInChI=1S/C19H25N3O3/c1-3-25-19(24)18-17(14-11-13(2)7-8-15(14)20-18)21-16(23)12-22-9-5-4-6-10-22/h7-8,11,20H,3-6,9-10,12H2,1-2H3,(H,21,23)/p+1
InChIKeyYWVAERXDTBIOCB-UHFFFAOYSA-O
MW344.44 g/mol
LogP1.66
Rot. Bonds5

About ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate

ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate (PubChem CID 6944323) has the molecular formula C19H26N3O3+ and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
PubChem CID6944323
Molecular FormulaC19H26N3O3+
Molecular Weight344.44 g/mol
Exact Mass344.20
IUPAC Nameethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[NH+]1CCCCC1
InChIInChI=1S/C19H25N3O3/c1-3-25-19(24)18-17(14-11-13(2)7-8-15(14)20-18)21-16(23)12-22-9-5-4-6-10-22/h7-8,11,20H,3-6,9-10,12H2,1-2H3,(H,21,23)/p+1
InChIKeyYWVAERXDTBIOCB-UHFFFAOYSA-O
XLogP1.66
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-methyl-3-[(2-thiomorpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 7380780
ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944328
[2-[(2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 3714986
ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride
CID 44657253
ethyl 3-benzamido-5-methyl-1H-indole-2-carboxylate
CID 100981715
methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 2014742
ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 6985611
methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 7524670
ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 2047704
ethyl 5-methyl-3-[[2-(1,3-thiazol-2-ylamino)acetyl]amino]-1H-indole-2-carboxylate
CID 1388374
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate (CID 6944323) is ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[NH+]1CCCCC1.
What is the InChIKey of ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate?
The InChIKey is YWVAERXDTBIOCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3O3/c1-3-25-19(24)18-17(14-11-13(2)7-8-15(14)20-18)21-16(23)12-22-9-5-4-6-10-22/h7-8,11,20H,3-6,9-10,12H2,1-2H3,(H,21,23)/p+1.
What are the key properties of ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate?
ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 6944323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).