[(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate

C33H36N2O4S2 — CID 87888743

IUPAC[(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate
SMILESCc1cc2c(OC[C@H](CN3CCC(c4ccc5scc(C)c5c4)CC3C)OS(=O)(=O)c3ccccc3)cccc2[nH]1
InChIInChI=1S/C33H36N2O4S2/c1-22-21-40-33-13-12-25(18-29(22)33)26-14-15-35(24(3)17-26)19-27(39-41(36,37)28-8-5-4-6-9-28)20-38-32-11-7-10-31-30(32)16-23(2)34-31/h4-13,16,18,21,24,26-27,34H,14-15,17,19-20H2,1-3H3/t24?,26?,27-/m0/s1
InChIKeyWWLOIQXFZDXRHR-SDMRFKEVSA-N
MW588.80 g/mol
LogP7.42
Rot. Bonds9

About [(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate

[(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate (PubChem CID 87888743) has the molecular formula C33H36N2O4S2 and a molecular weight of 588.80 g/mol. Its IUPAC name is [(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate.

Molecular Properties

Compound Name[(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate
PubChem CID87888743
Molecular FormulaC33H36N2O4S2
Molecular Weight588.80 g/mol
Exact Mass588.21
IUPAC Name[(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate
SMILESCc1cc2c(OC[C@H](CN3CCC(c4ccc5scc(C)c5c4)CC3C)OS(=O)(=O)c3ccccc3)cccc2[nH]1
InChIInChI=1S/C33H36N2O4S2/c1-22-21-40-33-13-12-25(18-29(22)33)26-14-15-35(24(3)17-26)19-27(39-41(36,37)28-8-5-4-6-9-28)20-38-32-11-7-10-31-30(32)16-23(2)34-31/h4-13,16,18,21,24,26-27,34H,14-15,17,19-20H2,1-3H3/t24?,26?,27-/m0/s1
InChIKeyWWLOIQXFZDXRHR-SDMRFKEVSA-N
XLogP7.42
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 57.42
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 [(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate?
The IUPAC name of [(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate (CID 87888743) is [(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate.
What is the SMILES notation for [(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate?
The canonical SMILES for [(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate is Cc1cc2c(OC[C@H](CN3CCC(c4ccc5scc(C)c5c4)CC3C)OS(=O)(=O)c3ccccc3)cccc2[nH]1.
What is the InChIKey of [(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate?
The InChIKey is WWLOIQXFZDXRHR-SDMRFKEVSA-N. The full InChI is InChI=1S/C33H36N2O4S2/c1-22-21-40-33-13-12-25(18-29(22)33)26-14-15-35(24(3)17-26)19-27(39-41(36,37)28-8-5-4-6-9-28)20-38-32-11-7-10-31-30(32)16-23(2)34-31/h4-13,16,18,21,24,26-27,34H,14-15,17,19-20H2,1-3H3/t24?,26?,27-/m0/s1.
What are the key properties of [(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate?
[(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate has a molecular weight of 588.80 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-yl] benzenesulfonate is sourced from PubChem (CID 87888743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).