[methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite

C15H21N3O3S — CID 174263324

IUPAC[methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite
SMILESCN(OS(=O)O)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIInChI=1S/C15H21N3O3S/c1-17-7-3-4-12(17)8-11-10-16-15-6-5-13(9-14(11)15)18(2)21-22(19)20/h5-6,9-10,12,16H,3-4,7-8H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyCCKXMXDFBQWMLE-GFCCVEGCSA-N
MW323.42 g/mol
LogP2.31
Rot. Bonds5

About [methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite

[methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite (PubChem CID 174263324) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is [methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite.

Molecular Properties

Compound Name[methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite
PubChem CID174263324
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name[methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite
SMILESCN(OS(=O)O)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIInChI=1S/C15H21N3O3S/c1-17-7-3-4-12(17)8-11-10-16-15-6-5-13(9-14(11)15)18(2)21-22(19)20/h5-6,9-10,12,16H,3-4,7-8H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyCCKXMXDFBQWMLE-GFCCVEGCSA-N
XLogP2.31
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N,N-dibenzyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
CID 54377816
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine
CID 59715791
5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 10220397
N-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole-5-sulfonamide
CID 163863896
1-(2,5-dibromophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
CID 23003831
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
1-(2-methoxyphenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
CID 23003773
[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]thiourea
CID 19040775

Frequently Asked Questions

What is the IUPAC name of [methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite?
The IUPAC name of [methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite (CID 174263324) is [methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite.
What is the SMILES notation for [methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite?
The canonical SMILES for [methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite is CN(OS(=O)O)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1.
What is the InChIKey of [methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite?
The InChIKey is CCKXMXDFBQWMLE-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-17-7-3-4-12(17)8-11-10-16-15-6-5-13(9-14(11)15)18(2)21-22(19)20/h5-6,9-10,12,16H,3-4,7-8H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of [methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite?
[methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite has a molecular weight of 323.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite is sourced from PubChem (CID 174263324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).