[5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate

C26H26N4O3S — CID 87292649

IUPAC[5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c[nH]c3ccc(-c4ccc(N5CC6CN(C)C6C5)cn4)cc23)cc1
InChIInChI=1S/C26H26N4O3S/c1-17-3-7-21(8-4-17)34(31,32)33-26-13-28-24-9-5-18(11-22(24)26)23-10-6-20(12-27-23)30-15-19-14-29(2)25(19)16-30/h3-13,19,25,28H,14-16H2,1-2H3
InChIKeyANKQWXZPQMZMRK-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.06
Rot. Bonds5

About [5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate

[5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate (PubChem CID 87292649) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is [5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate
PubChem CID87292649
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name[5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c[nH]c3ccc(-c4ccc(N5CC6CN(C)C6C5)cn4)cc23)cc1
InChIInChI=1S/C26H26N4O3S/c1-17-3-7-21(8-4-17)34(31,32)33-26-13-28-24-9-5-18(11-22(24)26)23-10-6-20(12-27-23)30-15-19-14-29(2)25(19)16-30/h3-13,19,25,28H,14-16H2,1-2H3
InChIKeyANKQWXZPQMZMRK-UHFFFAOYSA-N
XLogP4.06
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
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 [5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate (CID 87292649) is [5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c[nH]c3ccc(-c4ccc(N5CC6CN(C)C6C5)cn4)cc23)cc1.
What is the InChIKey of [5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate?
The InChIKey is ANKQWXZPQMZMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17-3-7-21(8-4-17)34(31,32)33-26-13-28-24-9-5-18(11-22(24)26)23-10-6-20(12-27-23)30-15-19-14-29(2)25(19)16-30/h3-13,19,25,28H,14-16H2,1-2H3.
What are the key properties of [5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate?
[5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate has a molecular weight of 474.59 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87292649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).