methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate

C33H28N2O7S2 — CID 59364291

IUPACmethyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate
SMILESCOC(=O)c1c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(OC)cc23)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H28N2O7S2/c1-21-9-14-24(15-10-21)43(37,38)34-20-28(27-19-23(41-3)13-18-29(27)34)31-26-7-5-6-8-30(26)35(32(31)33(36)42-4)44(39,40)25-16-11-22(2)12-17-25/h5-20H,1-4H3
InChIKeyXMAAJXUREKIWTE-UHFFFAOYSA-N
MW628.73 g/mol
LogP6.15
Rot. Bonds7

About methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate

methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate (PubChem CID 59364291) has the molecular formula C33H28N2O7S2 and a molecular weight of 628.73 g/mol. Its IUPAC name is methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate
PubChem CID59364291
Molecular FormulaC33H28N2O7S2
Molecular Weight628.73 g/mol
Exact Mass628.13
IUPAC Namemethyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate
SMILESCOC(=O)c1c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(OC)cc23)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H28N2O7S2/c1-21-9-14-24(15-10-21)43(37,38)34-20-28(27-19-23(41-3)13-18-29(27)34)31-26-7-5-6-8-30(26)35(32(31)33(36)42-4)44(39,40)25-16-11-22(2)12-17-25/h5-20H,1-4H3
InChIKeyXMAAJXUREKIWTE-UHFFFAOYSA-N
XLogP6.15
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate?
The IUPAC name of methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate (CID 59364291) is methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate.
What is the SMILES notation for methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate?
The canonical SMILES for methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate is COC(=O)c1c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(OC)cc23)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate?
The InChIKey is XMAAJXUREKIWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O7S2/c1-21-9-14-24(15-10-21)43(37,38)34-20-28(27-19-23(41-3)13-18-29(27)34)31-26-7-5-6-8-30(26)35(32(31)33(36)42-4)44(39,40)25-16-11-22(2)12-17-25/h5-20H,1-4H3.
What are the key properties of methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate?
methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate has a molecular weight of 628.73 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate is sourced from PubChem (CID 59364291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).