5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane

C18H28N3O2S- — CID 19421876

IUPAC5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane
SMILESCCc1ccc2[nH]cc(CC3CCCN3C)c2c1.CN(C)S(=O)[O-]
InChIInChI=1S/C16H22N2.C2H7NO2S/c1-3-12-6-7-16-15(9-12)13(11-17-16)10-14-5-4-8-18(14)2;1-3(2)6(4)5/h6-7,9,11,14,17H,3-5,8,10H2,1-2H3;1-2H3,(H,4,5)/p-1
InChIKeyDUOXSVMMEKPRJQ-UHFFFAOYSA-M
MW350.51 g/mol
LogP2.71
Rot. Bonds4

About 5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane

5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane (PubChem CID 19421876) has the molecular formula C18H28N3O2S- and a molecular weight of 350.51 g/mol. Its IUPAC name is 5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane.

Molecular Properties

Compound Name5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane
PubChem CID19421876
Molecular FormulaC18H28N3O2S-
Molecular Weight350.51 g/mol
Exact Mass350.19
IUPAC Name5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane
SMILESCCc1ccc2[nH]cc(CC3CCCN3C)c2c1.CN(C)S(=O)[O-]
InChIInChI=1S/C16H22N2.C2H7NO2S/c1-3-12-6-7-16-15(9-12)13(11-17-16)10-14-5-4-8-18(14)2;1-3(2)6(4)5/h6-7,9,11,14,17H,3-5,8,10H2,1-2H3;1-2H3,(H,4,5)/p-1
InChIKeyDUOXSVMMEKPRJQ-UHFFFAOYSA-M
XLogP2.71
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-ethylsulfonylethyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 19970230
[methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite
CID 174263324
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanesulfonamide
CID 15840027
3-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]propanamide
CID 54079951
methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate
CID 70284129
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-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 67074900
1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
CID 23003831
2-methyl-5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]pentan-2-ol
CID 22870340
1-(3-aminophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
CID 23003804

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane?
The IUPAC name of 5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane (CID 19421876) is 5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane.
What is the SMILES notation for 5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane?
The canonical SMILES for 5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane is CCc1ccc2[nH]cc(CC3CCCN3C)c2c1.CN(C)S(=O)[O-].
What is the InChIKey of 5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane?
The InChIKey is DUOXSVMMEKPRJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N2.C2H7NO2S/c1-3-12-6-7-16-15(9-12)13(11-17-16)10-14-5-4-8-18(14)2;1-3(2)6(4)5/h6-7,9,11,14,17H,3-5,8,10H2,1-2H3;1-2H3,(H,4,5)/p-1.
What are the key properties of 5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane?
5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane has a molecular weight of 350.51 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;[methyl(sulfinato)amino]methane is sourced from PubChem (CID 19421876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).