methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate

C19H26N3O3+ — CID 6956860

IUPACmethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)C[NH+]1CCCC(C)(C)C1
InChIInChI=1S/C19H25N3O3/c1-19(2)9-6-10-22(12-19)11-15(23)21-16-13-7-4-5-8-14(13)20-17(16)18(24)25-3/h4-5,7-8,20H,6,9-12H2,1-3H3,(H,21,23)/p+1
InChIKeyUORHIZXJKBSAQY-UHFFFAOYSA-O
MW344.44 g/mol
LogP1.60
Rot. Bonds4

About methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate

methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 6956860) has the molecular formula C19H26N3O3+ and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
PubChem CID6956860
Molecular FormulaC19H26N3O3+
Molecular Weight344.44 g/mol
Exact Mass344.20
IUPAC Namemethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)C[NH+]1CCCC(C)(C)C1
InChIInChI=1S/C19H25N3O3/c1-19(2)9-6-10-22(12-19)11-15(23)21-16-13-7-4-5-8-14(13)20-17(16)18(24)25-3/h4-5,7-8,20H,6,9-12H2,1-3H3,(H,21,23)/p+1
InChIKeyUORHIZXJKBSAQY-UHFFFAOYSA-O
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride
CID 44657253
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-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 930919
methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 7528545
methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7587452
cyclohexyl-[2-[(2-methoxycarbonyl-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
CID 6955314
methyl 5-methyl-3-[(2-thiomorpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 7380780
ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944323
methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 7524670
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 56689811

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate (CID 6956860) is methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)C[NH+]1CCCC(C)(C)C1.
What is the InChIKey of methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is UORHIZXJKBSAQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3O3/c1-19(2)9-6-10-22(12-19)11-15(23)21-16-13-7-4-5-8-14(13)20-17(16)18(24)25-3/h4-5,7-8,20H,6,9-12H2,1-3H3,(H,21,23)/p+1.
What are the key properties of methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 6956860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).