[3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate

C22H17N3O5S2 — CID 135855048

IUPAC[3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Oc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1
InChIInChI=1S/C22H17N3O5S2/c1-31(26,27)20-8-4-5-9-21(20)32(28,29)30-15-10-11-18-16(13-15)22(25-24-18)19-12-14-6-2-3-7-17(14)23-19/h2-13,23H,1H3,(H,24,25)
InChIKeyYRGMQBIBMDJTAG-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.88
Rot. Bonds5

About [3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate

[3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate (PubChem CID 135855048) has the molecular formula C22H17N3O5S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is [3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name[3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate
PubChem CID135855048
Molecular FormulaC22H17N3O5S2
Molecular Weight467.53 g/mol
Exact Mass467.06
IUPAC Name[3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Oc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1
InChIInChI=1S/C22H17N3O5S2/c1-31(26,27)20-8-4-5-9-21(20)32(28,29)30-15-10-11-18-16(13-15)22(25-24-18)19-12-14-6-2-3-7-17(14)23-19/h2-13,23H,1H3,(H,24,25)
InChIKeyYRGMQBIBMDJTAG-UHFFFAOYSA-N
XLogP3.88
TPSA121.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate?
The IUPAC name of [3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate (CID 135855048) is [3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate.
What is the SMILES notation for [3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate?
The canonical SMILES for [3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate is CS(=O)(=O)c1ccccc1S(=O)(=O)Oc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1.
What is the InChIKey of [3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate?
The InChIKey is YRGMQBIBMDJTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S2/c1-31(26,27)20-8-4-5-9-21(20)32(28,29)30-15-10-11-18-16(13-15)22(25-24-18)19-12-14-6-2-3-7-17(14)23-19/h2-13,23H,1H3,(H,24,25).
What are the key properties of [3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate?
[3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate has a molecular weight of 467.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-indol-2-yl)-1H-indazol-5-yl] 2-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 135855048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).