1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine

C50H44N6O6S5 — CID 123632007

IUPAC1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(Cc3cnc4[nH]cc(-c5ccc(S(=O)(=O)N6CCCC6)cc5)c4c3-c3ccsc3)c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(-c4ccsc4)ccnc32)cc1
InChIInChI=1S/C50H44N6O6S5/c1-33-6-12-41(13-7-33)67(61,62)56-44(46(48-42(18-21-51-50(48)56)36-19-26-63-31-36)35-10-16-40(17-11-35)66(59,60)55-24-4-5-25-55)28-38-29-52-49-47(45(38)37-20-27-64-32-37)43(30-53-49)34-8-14-39(15-9-34)65(57,58)54-22-2-3-23-54/h6-21,26-27,29-32H,2-5,22-25,28H2,1H3,(H,52,53)
InChIKeyINCOVDCACWGMQZ-UHFFFAOYSA-N
MW985.27 g/mol
LogP10.41
Rot. Bonds12

About 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine

1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 123632007) has the molecular formula C50H44N6O6S5 and a molecular weight of 985.27 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID123632007
Molecular FormulaC50H44N6O6S5
Molecular Weight985.27 g/mol
Exact Mass984.19
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(Cc3cnc4[nH]cc(-c5ccc(S(=O)(=O)N6CCCC6)cc5)c4c3-c3ccsc3)c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(-c4ccsc4)ccnc32)cc1
InChIInChI=1S/C50H44N6O6S5/c1-33-6-12-41(13-7-33)67(61,62)56-44(46(48-42(18-21-51-50(48)56)36-19-26-63-31-36)35-10-16-40(17-11-35)66(59,60)55-24-4-5-25-55)28-38-29-52-49-47(45(38)37-20-27-64-32-37)43(30-53-49)34-8-14-39(15-9-34)65(57,58)54-22-2-3-23-54/h6-21,26-27,29-32H,2-5,22-25,28H2,1H3,(H,52,53)
InChIKeyINCOVDCACWGMQZ-UHFFFAOYSA-N
XLogP10.41
TPSA155.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.27
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

N-(2-Aminoethyl)-5-{2-Methyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl}thiophene-2-Sulfonamide
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CID 59744451
N-(1,1-dioxothian-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591575
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591576
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinesulfonamide
CID 59406184
4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide
CID 59744417
N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59744422
4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide
CID 59744533
N-(1,1-dioxothian-4-yl)-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 71462267
2-[[5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]sulfonylamino]ethylazanium
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N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
CID 11999405
N-(1,1-dihydroxythian-4-yl)-2-methyl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-3-sulfonamide
CID 25119568

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 123632007) is 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(Cc3cnc4[nH]cc(-c5ccc(S(=O)(=O)N6CCCC6)cc5)c4c3-c3ccsc3)c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(-c4ccsc4)ccnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is INCOVDCACWGMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N6O6S5/c1-33-6-12-41(13-7-33)67(61,62)56-44(46(48-42(18-21-51-50(48)56)36-19-26-63-31-36)35-10-16-40(17-11-35)66(59,60)55-24-4-5-25-55)28-38-29-52-49-47(45(38)37-20-27-64-32-37)43(30-53-49)34-8-14-39(15-9-34)65(57,58)54-22-2-3-23-54/h6-21,26-27,29-32H,2-5,22-25,28H2,1H3,(H,52,53).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 985.27 g/mol, XLogP of 10.41, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123632007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).