[3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid

C32H30N2O9S2 — CID 87828519

IUPAC[3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid
SMILESCN1CCC(c2cn(S(=O)(=O)c3cccc4ccccc34)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C30H28N2O5S2.C2H2O4/c1-31-18-16-23(17-19-31)28-21-32(38(33,34)30-13-7-9-22-8-5-6-12-26(22)30)29-15-14-24(20-27(28)29)37-39(35,36)25-10-3-2-4-11-25;3-1(4)2(5)6/h2-15,20-21,23H,16-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyPRCWNROWRYKQEP-UHFFFAOYSA-N
MW650.73 g/mol
LogP4.76
Rot. Bonds6

About [3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid

[3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid (PubChem CID 87828519) has the molecular formula C32H30N2O9S2 and a molecular weight of 650.73 g/mol. Its IUPAC name is [3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid.

Molecular Properties

Compound Name[3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid
PubChem CID87828519
Molecular FormulaC32H30N2O9S2
Molecular Weight650.73 g/mol
Exact Mass650.14
IUPAC Name[3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid
SMILESCN1CCC(c2cn(S(=O)(=O)c3cccc4ccccc34)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C30H28N2O5S2.C2H2O4/c1-31-18-16-23(17-19-31)28-21-32(38(33,34)30-13-7-9-22-8-5-6-12-26(22)30)29-15-14-24(20-27(28)29)37-39(35,36)25-10-3-2-4-11-25;3-1(4)2(5)6/h2-15,20-21,23H,16-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyPRCWNROWRYKQEP-UHFFFAOYSA-N
XLogP4.76
TPSA160.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.73
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
CID 10182286
2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
CID 91003072
[3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate
CID 10207335
[1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate
CID 10116582
[3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate
CID 158996152
1-(benzenesulfonyl)-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole
CID 56673520
4-(5-methoxy-3-piperidin-4-ylindol-1-yl)sulfonylisoquinoline
CID 155518290
[1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate
CID 10279089
1-(2-iodophenyl)sulfonyl-3-(1-methylpyrrolidin-3-yl)indole
CID 10298602
1-(3,4-dimethoxyphenyl)sulfonyl-3-(1-methylpyrrolidin-3-yl)indole
CID 10272325
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874
1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid?
The IUPAC name of [3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid (CID 87828519) is [3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid.
What is the SMILES notation for [3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid?
The canonical SMILES for [3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid is CN1CCC(c2cn(S(=O)(=O)c3cccc4ccccc34)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1.O=C(O)C(=O)O.
What is the InChIKey of [3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid?
The InChIKey is PRCWNROWRYKQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5S2.C2H2O4/c1-31-18-16-23(17-19-31)28-21-32(38(33,34)30-13-7-9-22-8-5-6-12-26(22)30)29-15-14-24(20-27(28)29)37-39(35,36)25-10-3-2-4-11-25;3-1(4)2(5)6/h2-15,20-21,23H,16-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid?
[3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid has a molecular weight of 650.73 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid is sourced from PubChem (CID 87828519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).