methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate

C24H23NO5S2 — CID 87541969

IUPACmethyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1CCc1ccc2c(S(=O)(=O)c3ccccc3)c[nH]c2c1
InChIInChI=1S/C24H23NO5S2/c1-17-8-13-23(32(28,29)30-2)19(14-17)11-9-18-10-12-21-22(15-18)25-16-24(21)31(26,27)20-6-4-3-5-7-20/h3-8,10,12-16,25H,9,11H2,1-2H3
InChIKeyAGFQNZUPNYUGSJ-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.43
Rot. Bonds7

About methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate

methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate (PubChem CID 87541969) has the molecular formula C24H23NO5S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate
PubChem CID87541969
Molecular FormulaC24H23NO5S2
Molecular Weight469.58 g/mol
Exact Mass469.10
IUPAC Namemethyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1CCc1ccc2c(S(=O)(=O)c3ccccc3)c[nH]c2c1
InChIInChI=1S/C24H23NO5S2/c1-17-8-13-23(32(28,29)30-2)19(14-17)11-9-18-10-12-21-22(15-18)25-16-24(21)31(26,27)20-6-4-3-5-7-20/h3-8,10,12-16,25H,9,11H2,1-2H3
InChIKeyAGFQNZUPNYUGSJ-UHFFFAOYSA-N
XLogP4.43
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate (CID 87541969) is methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1CCc1ccc2c(S(=O)(=O)c3ccccc3)c[nH]c2c1.
What is the InChIKey of methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate?
The InChIKey is AGFQNZUPNYUGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S2/c1-17-8-13-23(32(28,29)30-2)19(14-17)11-9-18-10-12-21-22(15-18)25-16-24(21)31(26,27)20-6-4-3-5-7-20/h3-8,10,12-16,25H,9,11H2,1-2H3.
What are the key properties of methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate?
methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate has a molecular weight of 469.58 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate is sourced from PubChem (CID 87541969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).