[1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

C30H32N2O4S — CID 164546961

IUPAC[1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
SMILESC/C=C1/CN(Cc2ccc(OC)cc2)CC[C@H]1C(O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H32N2O4S/c1-3-23-21-31(20-22-13-15-25(36-2)16-14-22)18-17-27(23)30(33)29-19-24-9-7-8-12-28(24)32(29)37(34,35)26-10-5-4-6-11-26/h3-16,19,27,30,33H,17-18,20-21H2,1-2H3/b23-3-/t27-,30?/m1/s1
InChIKeyFHCJAAIHGFAQPS-VKNZJUOBSA-N
MW516.66 g/mol
LogP5.39
Rot. Bonds7

About [1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

[1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol (PubChem CID 164546961) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is [1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
PubChem CID164546961
Molecular FormulaC30H32N2O4S
Molecular Weight516.66 g/mol
Exact Mass516.21
IUPAC Name[1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
SMILESC/C=C1/CN(Cc2ccc(OC)cc2)CC[C@H]1C(O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H32N2O4S/c1-3-23-21-31(20-22-13-15-25(36-2)16-14-22)18-17-27(23)30(33)29-19-24-9-7-8-12-28(24)32(29)37(34,35)26-10-5-4-6-11-26/h3-16,19,27,30,33H,17-18,20-21H2,1-2H3/b23-3-/t27-,30?/m1/s1
InChIKeyFHCJAAIHGFAQPS-VKNZJUOBSA-N
XLogP5.39
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-(benzenesulfonyl)indol-2-yl]-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]methanol
CID 10603182
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(4-methoxyphenyl)methanol
CID 10916853
2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one
CID 54527052
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(3-phenylmethoxyphenyl)methanol
CID 11081611
N-[(1-benzylpiperidin-4-yl)methyl]-1-(4-methoxyphenyl)methanesulfonamide
CID 16887837
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol
CID 1180094
1-(benzenesulfonyl)-2-(1-ethylsulfanylethyl)indole
CID 14615864
2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one
CID 54120438
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1077010
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylidene]hydroxylamine
CID 174370843
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine
CID 1317657

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol (CID 164546961) is [1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol is C/C=C1/CN(Cc2ccc(OC)cc2)CC[C@H]1C(O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol?
The InChIKey is FHCJAAIHGFAQPS-VKNZJUOBSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-3-23-21-31(20-22-13-15-25(36-2)16-14-22)18-17-27(23)30(33)29-19-24-9-7-8-12-28(24)32(29)37(34,35)26-10-5-4-6-11-26/h3-16,19,27,30,33H,17-18,20-21H2,1-2H3/b23-3-/t27-,30?/m1/s1.
What are the key properties of [1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol?
[1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol has a molecular weight of 516.66 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)indol-2-yl]-[(3E,4R)-3-ethylidene-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 164546961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).