[3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride

C28H28ClN3O4S — CID 87471409

IUPAC[3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride
SMILESCl.O=C1c2c(cccc2-c2cc3cc(CN4CCCCC4)ccc3[nH]2)CN1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27N3O4S.ClH/c32-28-27-21(19-31(28)35-36(33,34)23-9-3-1-4-10-23)8-7-11-24(27)26-17-22-16-20(12-13-25(22)29-26)18-30-14-5-2-6-15-30;/h1,3-4,7-13,16-17,29H,2,5-6,14-15,18-19H2;1H
InChIKeyHBXLYKYECMIKOA-UHFFFAOYSA-N
MW538.07 g/mol
LogP5.52
Rot. Bonds6

About [3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride

[3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride (PubChem CID 87471409) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is [3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride.

Molecular Properties

Compound Name[3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride
PubChem CID87471409
Molecular FormulaC28H28ClN3O4S
Molecular Weight538.07 g/mol
Exact Mass537.15
IUPAC Name[3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride
SMILESCl.O=C1c2c(cccc2-c2cc3cc(CN4CCCCC4)ccc3[nH]2)CN1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27N3O4S.ClH/c32-28-27-21(19-31(28)35-36(33,34)23-9-3-1-4-10-23)8-7-11-24(27)26-17-22-16-20(12-13-25(22)29-26)18-30-14-5-2-6-15-30;/h1,3-4,7-13,16-17,29H,2,5-6,14-15,18-19H2;1H
InChIKeyHBXLYKYECMIKOA-UHFFFAOYSA-N
XLogP5.52
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 156015100
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CID 156020725
CID 3164038
CID 3164038
CID 3452092
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CID 4079831
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CID 4087141
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CID 4098148
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Frequently Asked Questions

What is the IUPAC name of [3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride?
The IUPAC name of [3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride (CID 87471409) is [3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride.
What is the SMILES notation for [3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride?
The canonical SMILES for [3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride is Cl.O=C1c2c(cccc2-c2cc3cc(CN4CCCCC4)ccc3[nH]2)CN1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride?
The InChIKey is HBXLYKYECMIKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S.ClH/c32-28-27-21(19-31(28)35-36(33,34)23-9-3-1-4-10-23)8-7-11-24(27)26-17-22-16-20(12-13-25(22)29-26)18-30-14-5-2-6-15-30;/h1,3-4,7-13,16-17,29H,2,5-6,14-15,18-19H2;1H.
What are the key properties of [3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride?
[3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride has a molecular weight of 538.07 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride is sourced from PubChem (CID 87471409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).