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

C39H33N5O6S2 — CID 91174477

IUPAC6-(5-methoxy-1-methylindol-2-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc2c(c1)cc(-c1cc3c(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ccc(OC)cc45)ncnc3n1S(=O)(=O)c1ccc(C)cc1)n2C
InChIInChI=1S/C39H33N5O6S2/c1-24-6-12-29(13-7-24)51(45,46)43-22-33(31-20-28(50-5)11-17-35(31)43)38-32-21-37(36-19-26-18-27(49-4)10-16-34(26)42(36)3)44(39(32)41-23-40-38)52(47,48)30-14-8-25(2)9-15-30/h6-23H,1-5H3
InChIKeyZOOXTMZEEJHKTO-UHFFFAOYSA-N
MW731.86 g/mol
LogP7.32
Rot. Bonds8

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

6-(5-methoxy-1-methylindol-2-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 91174477) has the molecular formula C39H33N5O6S2 and a molecular weight of 731.86 g/mol. Its IUPAC name is 6-(5-methoxy-1-methylindol-2-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(5-methoxy-1-methylindol-2-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
PubChem CID91174477
Molecular FormulaC39H33N5O6S2
Molecular Weight731.86 g/mol
Exact Mass731.19
IUPAC Name6-(5-methoxy-1-methylindol-2-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc2c(c1)cc(-c1cc3c(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ccc(OC)cc45)ncnc3n1S(=O)(=O)c1ccc(C)cc1)n2C
InChIInChI=1S/C39H33N5O6S2/c1-24-6-12-29(13-7-24)51(45,46)43-22-33(31-20-28(50-5)11-17-35(31)43)38-32-21-37(36-19-26-18-27(49-4)10-16-34(26)42(36)3)44(39(32)41-23-40-38)52(47,48)30-14-8-25(2)9-15-30/h6-23H,1-5H3
InChIKeyZOOXTMZEEJHKTO-UHFFFAOYSA-N
XLogP7.32
TPSA127.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.86
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide
CID 155515415
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide
CID 155524884
5-[1-(Benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine
CID 155530285
4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine
CID 155541547
4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine
CID 155542237
2-[1-(Benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride
CID 155563826
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridin-3-amine
CID 155521771
4-tert-butyl-N-{[3-(3-methoxybenzyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}benzenesulfonamide
CID 16031162
5-Methoxy-3-[6-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-4-(trifluoromethyl)-2-pyridinyl]-1-(4-methylphenyl)sulfonylindole
CID 44362533
4-ethyl-N-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]benzenesulfonamide
CID 16031178
(2R,3R,4S,5R)-2-[6-amino-2-[2-[5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 16202729
3,5-Bis(5-methoxy-1-methylindol-3-yl)-1,2,4-thiadiazole
CID 56678878

Frequently Asked Questions

What is the IUPAC name of 6-(5-methoxy-1-methylindol-2-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-1-methylindol-2-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 91174477) is 6-(5-methoxy-1-methylindol-2-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-1-methylindol-2-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-1-methylindol-2-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is COc1ccc2c(c1)cc(-c1cc3c(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ccc(OC)cc45)ncnc3n1S(=O)(=O)c1ccc(C)cc1)n2C.
What is the InChIKey of 6-(5-methoxy-1-methylindol-2-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The InChIKey is ZOOXTMZEEJHKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N5O6S2/c1-24-6-12-29(13-7-24)51(45,46)43-22-33(31-20-28(50-5)11-17-35(31)43)38-32-21-37(36-19-26-18-27(49-4)10-16-34(26)42(36)3)44(39(32)41-23-40-38)52(47,48)30-14-8-25(2)9-15-30/h6-23H,1-5H3.
What are the key properties of 6-(5-methoxy-1-methylindol-2-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
6-(5-methoxy-1-methylindol-2-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 731.86 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methoxy-1-methylindol-2-yl)-4-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 91174477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).