methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate

C19H26N3O3+ — CID 7587452

IUPACmethyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CCC[C@H](C)C1
InChIInChI=1S/C19H25N3O3/c1-12-6-7-14-15(9-12)20-18(19(24)25-3)17(14)21-16(23)11-22-8-4-5-13(2)10-22/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3,(H,21,23)/p+1/t13-/m0/s1
InChIKeyXFBBRDRLWNQMNT-ZDUSSCGKSA-O
MW344.44 g/mol
LogP1.52
Rot. Bonds4

About methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate

methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 7587452) has the molecular formula C19H26N3O3+ and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID7587452
Molecular FormulaC19H26N3O3+
Molecular Weight344.44 g/mol
Exact Mass344.20
IUPAC Namemethyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CCC[C@H](C)C1
InChIInChI=1S/C19H25N3O3/c1-12-6-7-14-15(9-12)20-18(19(24)25-3)17(14)21-16(23)11-22-8-4-5-13(2)10-22/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3,(H,21,23)/p+1/t13-/m0/s1
InChIKeyXFBBRDRLWNQMNT-ZDUSSCGKSA-O
XLogP1.52
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 2014742
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-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 7528545
methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7390622
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 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7407187
methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
CID 7530140
N-(2-methylnaphthalen-1-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 7409695
methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 6956860
N-(4-acetamidophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903579

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 7587452) is methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CCC[C@H](C)C1.
What is the InChIKey of methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is XFBBRDRLWNQMNT-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H25N3O3/c1-12-6-7-14-15(9-12)20-18(19(24)25-3)17(14)21-16(23)11-22-8-4-5-13(2)10-22/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3,(H,21,23)/p+1/t13-/m0/s1.
What are the key properties of methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 7587452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).