[1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate

C20H30N3O4S+ — CID 54124002

IUPAC[1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OCC2CC[N+](C)(CCNS(C)(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C20H30N3O4S/c1-22-14-18(17-6-4-5-7-19(17)22)20(24)27-15-16-8-11-23(2,12-9-16)13-10-21-28(3,25)26/h4-7,14,16,21H,8-13,15H2,1-3H3/q+1
InChIKeyNPRUQKXWLAMIPR-UHFFFAOYSA-N
MW408.54 g/mol
LogP1.74
Rot. Bonds7

About [1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate

[1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate (PubChem CID 54124002) has the molecular formula C20H30N3O4S+ and a molecular weight of 408.54 g/mol. Its IUPAC name is [1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate
PubChem CID54124002
Molecular FormulaC20H30N3O4S+
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC Name[1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OCC2CC[N+](C)(CCNS(C)(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C20H30N3O4S/c1-22-14-18(17-6-4-5-7-19(17)22)20(24)27-15-16-8-11-23(2,12-9-16)13-10-21-28(3,25)26/h4-7,14,16,21H,8-13,15H2,1-3H3/q+1
InChIKeyNPRUQKXWLAMIPR-UHFFFAOYSA-N
XLogP1.74
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate
CID 140552406
2-(1-methylpyrrolidin-2-yl)ethyl 1-methylindole-3-carboxylate
CID 118218591
[2-(cyclooctylamino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 27571304
chloro 1-methylindole-3-carboxylate
CID 69132264
hexyl 1-methylindole-3-carboxylate
CID 135057842
N-[(4-hydroxycyclohexyl)methyl]-1-methylindole-3-carboxamide
CID 106122361
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816562
N-cyclopentyl-1-methylindole-3-carboxamide
CID 9209194
[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1-methylindol-3-yl)methanone
CID 171512062
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methylindole-3-carboxylate
CID 46827409
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylindole-3-carboxylate
CID 40703975
2-cyclohexyl-1-(1-methylindol-3-yl)ethanone
CID 43161950

Frequently Asked Questions

What is the IUPAC name of [1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate?
The IUPAC name of [1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate (CID 54124002) is [1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate.
What is the SMILES notation for [1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate?
The canonical SMILES for [1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate is Cn1cc(C(=O)OCC2CC[N+](C)(CCNS(C)(=O)=O)CC2)c2ccccc21.
What is the InChIKey of [1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate?
The InChIKey is NPRUQKXWLAMIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N3O4S/c1-22-14-18(17-6-4-5-7-19(17)22)20(24)27-15-16-8-11-23(2,12-9-16)13-10-21-28(3,25)26/h4-7,14,16,21H,8-13,15H2,1-3H3/q+1.
What are the key properties of [1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate?
[1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate is sourced from PubChem (CID 54124002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).