2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate

C91H106ClN5O22S3 — CID 161271521

About 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate

2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate (PubChem CID 161271521) has the molecular formula C91H106ClN5O22S3 and a molecular weight of 1753.52 g/mol. Its IUPAC name is 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate
• PubChem CID: 161271521
• Molecular Formula: C91H106ClN5O22S3
• Molecular Weight: 1753.52 g/mol
• Exact Mass: 1751.62
• IUPAC Name: 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate
• SMILES: CC(C)=C(C)C.COC(=O)C(C)(C)Cc1c[nH]c2ccc(OC)cc12.COC(=O)C(C)(C)Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12.COc1ccc(S(=O)(=O)Cl)cc1.COc1ccc(S(=O)(=O)n2cc(CC(C)(C)C(=O)O)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(C=O)c2c1.COc1ccc2[nH]cc(CO)c2c1
• InChI: InChI=1S/C22H25NO6S.C21H23NO6S.C15H19NO3.C10H11NO2.C10H9NO2.C7H7ClO3S.C6H12/c1-22(2,21(24)29-5)13-15-14-23(20-11-8-17(28-4)12-19(15)20)30(25,26)18-9-6-16(27-3)7-10-18;1-21(2,20(23)24)12-14-13-22(19-10-7-16(28-4)11-18(14)19)29(25,26)17-8-5-15(27-3)6-9-17;1-15(2,14(17)19-4)8-10-9-16-13-6-5-11(18-3)7-12(10)13;2*1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-11-6-2-4-7(5-3-6)12(8,9)10;1-5(2)6(3)4/h6-12,14H,13H2,1-5H3;5-11,13H,12H2,1-4H3,(H,23,24);5-7,9,16H,8H2,1-4H3;2-5,11-12H,6H2,1H3;2-6,11H,1H3;2-5H,1H3;1-4H3
• InChIKey: VDWNVVDGBRDBOD-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 360.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.52
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate?

The IUPAC name of 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate (CID 161271521) is 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate?

The canonical SMILES for 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate is CC(C)=C(C)C.COC(=O)C(C)(C)Cc1c[nH]c2ccc(OC)cc12.COC(=O)C(C)(C)Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12.COc1ccc(S(=O)(=O)Cl)cc1.COc1ccc(S(=O)(=O)n2cc(CC(C)(C)C(=O)O)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(C=O)c2c1.COc1ccc2[nH]cc(CO)c2c1.

What is the InChIKey of 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate?

The InChIKey is VDWNVVDGBRDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S.C21H23NO6S.C15H19NO3.C10H11NO2.C10H9NO2.C7H7ClO3S.C6H12/c1-22(2,21(24)29-5)13-15-14-23(20-11-8-17(28-4)12-19(15)20)30(25,26)18-9-6-16(27-3)7-10-18;1-21(2,20(23)24)12-14-13-22(19-10-7-16(28-4)11-18(14)19)29(25,26)17-8-5-15(27-3)6-9-17;1-15(2,14(17)19-4)8-10-9-16-13-6-5-11(18-3)7-12(10)13;2*1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-11-6-2-4-7(5-3-6)12(8,9)10;1-5(2)6(3)4/h6-12,14H,13H2,1-5H3;5-11,13H,12H2,1-4H3,(H,23,24);5-7,9,16H,8H2,1-4H3;2-5,11-12H,6H2,1H3;2-6,11H,1H3;2-5H,1H3;1-4H3.

What are the key properties of 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate?

2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate has a molecular weight of 1753.52 g/mol, XLogP of 17.75, 24 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 161271521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).