[1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate

C26H24N2O5S2 — CID 10279089

IUPAC[1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C26H24N2O5S2/c1-27-16-14-20(15-17-27)25-19-28(34(29,30)22-8-4-2-5-9-22)26-13-12-21(18-24(25)26)33-35(31,32)23-10-6-3-7-11-23/h2-14,18-19H,15-17H2,1H3
InChIKeyQCMQHMCVZGHLJU-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.36
Rot. Bonds6

About [1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate

[1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate (PubChem CID 10279089) has the molecular formula C26H24N2O5S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate
PubChem CID10279089
Molecular FormulaC26H24N2O5S2
Molecular Weight508.62 g/mol
Exact Mass508.11
IUPAC Name[1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C26H24N2O5S2/c1-27-16-14-20(15-17-27)25-19-28(34(29,30)22-8-4-2-5-9-22)26-13-12-21(18-24(25)26)33-35(31,32)23-10-6-3-7-11-23/h2-14,18-19H,15-17H2,1H3
InChIKeyQCMQHMCVZGHLJU-UHFFFAOYSA-N
XLogP4.36
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate?
The IUPAC name of [1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate (CID 10279089) is [1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate.
What is the SMILES notation for [1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate?
The canonical SMILES for [1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate is CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1.
What is the InChIKey of [1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate?
The InChIKey is QCMQHMCVZGHLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S2/c1-27-16-14-20(15-17-27)25-19-28(34(29,30)22-8-4-2-5-9-22)26-13-12-21(18-24(25)26)33-35(31,32)23-10-6-3-7-11-23/h2-14,18-19H,15-17H2,1H3.
What are the key properties of [1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate?
[1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate has a molecular weight of 508.62 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate is sourced from PubChem (CID 10279089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).