[3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid

C16H23N3O2S — CID 174633435

IUPAC[3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid
SMILESCN1CCN(CCc2c[nH]c3cc(CS(=O)O)ccc23)CC1
InChIInChI=1S/C16H23N3O2S/c1-18-6-8-19(9-7-18)5-4-14-11-17-16-10-13(12-22(20)21)2-3-15(14)16/h2-3,10-11,17H,4-9,12H2,1H3,(H,20,21)
InChIKeyAOQPXLUSCKDPSY-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.68
Rot. Bonds5

About [3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid

[3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid (PubChem CID 174633435) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is [3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid.

Molecular Properties

Compound Name[3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid
PubChem CID174633435
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name[3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid
SMILESCN1CCN(CCc2c[nH]c3cc(CS(=O)O)ccc23)CC1
InChIInChI=1S/C16H23N3O2S/c1-18-6-8-19(9-7-18)5-4-14-11-17-16-10-13(12-22(20)21)2-3-15(14)16/h2-3,10-11,17H,4-9,12H2,1H3,(H,20,21)
InChIKeyAOQPXLUSCKDPSY-UHFFFAOYSA-N
XLogP1.68
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indole
CID 144581327
3-[2-(azetidin-1-yl)ethyl]-6-methyl-1H-indole
CID 169286723
3-[2-(azetidin-1-yl)ethyl]-6-fluoro-1H-indole
CID 169286676
3-[3-(4-methylpiperazin-1-yl)propyl]-6-phenylmethoxy-1H-indole
CID 170864334
4-[2-(1H-indol-3-yl)ethyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106929
4-[2-(1H-indol-3-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 2767993
4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carbaldehyde
CID 91084591
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
2-(6-chloro-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110849782
3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
CID 110412529
N-[(3-chlorophenyl)methyl]-4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxamide
CID 110616503

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid?
The IUPAC name of [3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid (CID 174633435) is [3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid.
What is the SMILES notation for [3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid?
The canonical SMILES for [3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid is CN1CCN(CCc2c[nH]c3cc(CS(=O)O)ccc23)CC1.
What is the InChIKey of [3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid?
The InChIKey is AOQPXLUSCKDPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-18-6-8-19(9-7-18)5-4-14-11-17-16-10-13(12-22(20)21)2-3-15(14)16/h2-3,10-11,17H,4-9,12H2,1H3,(H,20,21).
What are the key properties of [3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid?
[3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid has a molecular weight of 321.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-6-yl]methanesulfinic acid is sourced from PubChem (CID 174633435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).