oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole

C18H25N3O6S — CID 2900301

IUPACoxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
SMILESCCCS(=O)(=O)N1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23N3O2S.C2H2O4/c1-2-11-22(20,21)19-9-7-18(8-10-19)13-14-12-17-16-6-4-3-5-15(14)16;3-1(4)2(5)6/h3-6,12,17H,2,7-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyGDLYDNHFRIWNLE-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.18
Rot. Bonds5

About oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole

oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole (PubChem CID 2900301) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole.

Molecular Properties

Compound Nameoxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
PubChem CID2900301
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Nameoxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
SMILESCCCS(=O)(=O)N1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23N3O2S.C2H2O4/c1-2-11-22(20,21)19-9-7-18(8-10-19)13-14-12-17-16-6-4-3-5-15(14)16;3-1(4)2(5)6/h3-6,12,17H,2,7-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyGDLYDNHFRIWNLE-UHFFFAOYSA-N
XLogP1.18
TPSA131.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 90483955
1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2901091
1H-indol-3-yl-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804849
1-(1H-indol-3-ylmethyl)-5-(4-propylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 91955673
oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 653633
3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17367071
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 110397461
1-(1H-indol-3-ylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 65065153
3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 90486114
3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17366831
1-[(4-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902415

Frequently Asked Questions

What is the IUPAC name of oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole?
The IUPAC name of oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole (CID 2900301) is oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole.
What is the SMILES notation for oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole?
The canonical SMILES for oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole is CCCS(=O)(=O)N1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole?
The InChIKey is GDLYDNHFRIWNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2H2O4/c1-2-11-22(20,21)19-9-7-18(8-10-19)13-14-12-17-16-6-4-3-5-15(14)16;3-1(4)2(5)6/h3-6,12,17H,2,7-11,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole?
oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole has a molecular weight of 411.48 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole is sourced from PubChem (CID 2900301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).