6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

C38H31N5O6S2 — CID 69431925

IUPAC6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc2[nH]cc(-c3cc4c(-c5cn(S(=O)(=O)c6ccc(C)cc6)c6ccc(OC)cc56)ncnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C38H31N5O6S2/c1-23-5-11-27(12-6-23)50(44,45)42-21-33(30-18-26(49-4)10-16-35(30)42)37-31-19-36(32-20-39-34-15-9-25(48-3)17-29(32)34)43(38(31)41-22-40-37)51(46,47)28-13-7-24(2)8-14-28/h5-22,39H,1-4H3
InChIKeyOIXXVIAONIAEED-UHFFFAOYSA-N
MW717.83 g/mol
LogP7.31
Rot. Bonds8

About 6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 69431925) has the molecular formula C38H31N5O6S2 and a molecular weight of 717.83 g/mol. Its IUPAC name is 6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
PubChem CID69431925
Molecular FormulaC38H31N5O6S2
Molecular Weight717.83 g/mol
Exact Mass717.17
IUPAC Name6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc2[nH]cc(-c3cc4c(-c5cn(S(=O)(=O)c6ccc(C)cc6)c6ccc(OC)cc56)ncnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C38H31N5O6S2/c1-23-5-11-27(12-6-23)50(44,45)42-21-33(30-18-26(49-4)10-16-35(30)42)37-31-19-36(32-20-39-34-15-9-25(48-3)17-29(32)34)43(38(31)41-22-40-37)51(46,47)28-13-7-24(2)8-14-28/h5-22,39H,1-4H3
InChIKeyOIXXVIAONIAEED-UHFFFAOYSA-N
XLogP7.31
TPSA138.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 69431925) is 6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is COc1ccc2[nH]cc(-c3cc4c(-c5cn(S(=O)(=O)c6ccc(C)cc6)c6ccc(OC)cc56)ncnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of 6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The InChIKey is OIXXVIAONIAEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N5O6S2/c1-23-5-11-27(12-6-23)50(44,45)42-21-33(30-18-26(49-4)10-16-35(30)42)37-31-19-36(32-20-39-34-15-9-25(48-3)17-29(32)34)43(38(31)41-22-40-37)51(46,47)28-13-7-24(2)8-14-28/h5-22,39H,1-4H3.
What are the key properties of 6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 717.83 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methoxy-1H-indol-3-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 69431925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).