methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate

C16H22N3O2S- — CID 70284129

IUPACmethylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate
SMILESCNC(c1ccc2[nH]cc(CC3CCCN3C)c2c1)S(=O)[O-]
InChIInChI=1S/C16H23N3O2S/c1-17-16(22(20)21)11-5-6-15-14(9-11)12(10-18-15)8-13-4-3-7-19(13)2/h5-6,9-10,13,16-18H,3-4,7-8H2,1-2H3,(H,20,21)/p-1
InChIKeyWURISURENJMGSZ-UHFFFAOYSA-M
MW320.44 g/mol
LogP1.90
Rot. Bonds5

About methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate

methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate (PubChem CID 70284129) has the molecular formula C16H22N3O2S- and a molecular weight of 320.44 g/mol. Its IUPAC name is methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate.

Molecular Properties

Compound Namemethylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate
PubChem CID70284129
Molecular FormulaC16H22N3O2S-
Molecular Weight320.44 g/mol
Exact Mass320.14
IUPAC Namemethylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate
SMILESCNC(c1ccc2[nH]cc(CC3CCCN3C)c2c1)S(=O)[O-]
InChIInChI=1S/C16H23N3O2S/c1-17-16(22(20)21)11-5-6-15-14(9-11)12(10-18-15)8-13-4-3-7-19(13)2/h5-6,9-10,13,16-18H,3-4,7-8H2,1-2H3,(H,20,21)/p-1
InChIKeyWURISURENJMGSZ-UHFFFAOYSA-M
XLogP1.90
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-1-prop-2-enylsulfonylmethanamine
CID 174270352
N-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole-5-sulfonamide
CID 163863896
N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-propan-2-ylbenzenesulfonamide
CID 11177383
5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane
CID 19421876
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine
CID 59715791
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 10220397
[methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite
CID 174263324
3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine
CID 54387087
[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]thiourea
CID 19040775
5-(2-ethylsulfonylethyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 19970230

Frequently Asked Questions

What is the IUPAC name of methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate?
The IUPAC name of methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate (CID 70284129) is methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate.
What is the SMILES notation for methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate?
The canonical SMILES for methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate is CNC(c1ccc2[nH]cc(CC3CCCN3C)c2c1)S(=O)[O-].
What is the InChIKey of methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate?
The InChIKey is WURISURENJMGSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23N3O2S/c1-17-16(22(20)21)11-5-6-15-14(9-11)12(10-18-15)8-13-4-3-7-19(13)2/h5-6,9-10,13,16-18H,3-4,7-8H2,1-2H3,(H,20,21)/p-1.
What are the key properties of methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate?
methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate has a molecular weight of 320.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate is sourced from PubChem (CID 70284129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).