ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate

C27H27NO7S — CID 165341185

IUPACethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(OC)c(OC)c2)n(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C27H27NO7S/c1-5-35-27(29)26-21-17-19(32-2)12-13-22(21)28(36(30,31)20-9-7-6-8-10-20)23(26)15-18-11-14-24(33-3)25(16-18)34-4/h6-14,16-17H,5,15H2,1-4H3
InChIKeyDAECLCYZTAENCK-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.67
Rot. Bonds9

About ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate

ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate (PubChem CID 165341185) has the molecular formula C27H27NO7S and a molecular weight of 509.58 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate
PubChem CID165341185
Molecular FormulaC27H27NO7S
Molecular Weight509.58 g/mol
Exact Mass509.15
IUPAC Nameethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(OC)c(OC)c2)n(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C27H27NO7S/c1-5-35-27(29)26-21-17-19(32-2)12-13-22(21)28(36(30,31)20-9-7-6-8-10-20)23(26)15-18-11-14-24(33-3)25(16-18)34-4/h6-14,16-17H,5,15H2,1-4H3
InChIKeyDAECLCYZTAENCK-UHFFFAOYSA-N
XLogP4.67
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate
CID 23589053
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate
CID 10050742
1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole
CID 11589588
[1-(benzenesulfonyl)-3-(4-fluorophenyl)-5-methoxyindol-2-yl]methanol
CID 142660213
tetraethyl 6-methoxynaphthalene-1,2,3,4-tetracarboxylate
CID 11733003
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
ethyl 1-hydroxy-5,7-dimethoxy-3-phenylnaphthalene-2-carboxylate
CID 132539283
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 5-methoxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99990777
ethyl 4-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4H-quinoline-3-carboxylate
CID 122181893
ethyl 6-methoxy-2-(2-methoxyphenyl)-1-benzofuran-3-carboxylate
CID 90272615

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate (CID 165341185) is ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate is CCOC(=O)c1c(Cc2ccc(OC)c(OC)c2)n(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate?
The InChIKey is DAECLCYZTAENCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7S/c1-5-35-27(29)26-21-17-19(32-2)12-13-22(21)28(36(30,31)20-9-7-6-8-10-20)23(26)15-18-11-14-24(33-3)25(16-18)34-4/h6-14,16-17H,5,15H2,1-4H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate?
ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate is sourced from PubChem (CID 165341185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).