methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate

C20H28N3O4+ — CID 2013690

IUPACmethyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
SMILESCC[C@H]1CCCC[NH+]1CC(=O)Nc1c(C(=O)OC)[nH]c2cccc(OC)c12
InChIInChI=1S/C20H27N3O4/c1-4-13-8-5-6-11-23(13)12-16(24)22-18-17-14(9-7-10-15(17)26-2)21-19(18)20(25)27-3/h7,9-10,13,21H,4-6,8,11-12H2,1-3H3,(H,22,24)/p+1/t13-/m0/s1
InChIKeyVIIYLNWVQAGWPH-ZDUSSCGKSA-O
MW374.46 g/mol
LogP1.75
Rot. Bonds6

About methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate

methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate (PubChem CID 2013690) has the molecular formula C20H28N3O4+ and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
PubChem CID2013690
Molecular FormulaC20H28N3O4+
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Namemethyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
SMILESCC[C@H]1CCCC[NH+]1CC(=O)Nc1c(C(=O)OC)[nH]c2cccc(OC)c12
InChIInChI=1S/C20H27N3O4/c1-4-13-8-5-6-11-23(13)12-16(24)22-18-17-14(9-7-10-15(17)26-2)21-19(18)20(25)27-3/h7,9-10,13,21H,4-6,8,11-12H2,1-3H3,(H,22,24)/p+1/t13-/m0/s1
InChIKeyVIIYLNWVQAGWPH-ZDUSSCGKSA-O
XLogP1.75
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2007842
methyl 4-methoxy-3-[[2-[(1S,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 2019175
methyl 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 2004173
methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 2048187
methyl 4-methyl-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 4663468
methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2020591
methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2024769
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 930919
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide
CID 11931097
methyl 4-methoxy-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 3809480
methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7390622
methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7562282

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate (CID 2013690) is methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate is CC[C@H]1CCCC[NH+]1CC(=O)Nc1c(C(=O)OC)[nH]c2cccc(OC)c12.
What is the InChIKey of methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The InChIKey is VIIYLNWVQAGWPH-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H27N3O4/c1-4-13-8-5-6-11-23(13)12-16(24)22-18-17-14(9-7-10-15(17)26-2)21-19(18)20(25)27-3/h7,9-10,13,21H,4-6,8,11-12H2,1-3H3,(H,22,24)/p+1/t13-/m0/s1.
What are the key properties of methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 2013690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).