1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol

C27H32N2O3S — CID 142072024

IUPAC1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
SMILESCOc1ccc2cc(C3CCN(CC(O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)sc2c1
InChIInChI=1S/C27H32N2O3S/c1-17-11-23-24(28-17)5-4-6-25(23)32-16-21(30)15-29-10-9-20(12-18(29)2)26-13-19-7-8-22(31-3)14-27(19)33-26/h4-8,11,13-14,18,20-21,28,30H,9-10,12,15-16H2,1-3H3/t18-,20?,21?/m0/s1
InChIKeyOVGLJCMSYVKXAS-PELRDEGISA-N
MW464.63 g/mol
LogP5.71
Rot. Bonds7

About 1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol

1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol (PubChem CID 142072024) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
PubChem CID142072024
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
SMILESCOc1ccc2cc(C3CCN(CC(O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)sc2c1
InChIInChI=1S/C27H32N2O3S/c1-17-11-23-24(28-17)5-4-6-25(23)32-16-21(30)15-29-10-9-20(12-18(29)2)26-13-19-7-8-22(31-3)14-27(19)33-26/h4-8,11,13-14,18,20-21,28,30H,9-10,12,15-16H2,1-3H3/t18-,20?,21?/m0/s1
InChIKeyOVGLJCMSYVKXAS-PELRDEGISA-N
XLogP5.71
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The IUPAC name of 1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol (CID 142072024) is 1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol is COc1ccc2cc(C3CCN(CC(O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)sc2c1.
What is the InChIKey of 1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The InChIKey is OVGLJCMSYVKXAS-PELRDEGISA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-17-11-23-24(28-17)5-4-6-25(23)32-16-21(30)15-29-10-9-20(12-18(29)2)26-13-19-7-8-22(31-3)14-27(19)33-26/h4-8,11,13-14,18,20-21,28,30H,9-10,12,15-16H2,1-3H3/t18-,20?,21?/m0/s1.
What are the key properties of 1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol has a molecular weight of 464.63 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 142072024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).