1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine

C90H89IN12O12S6Si — CID 161474487

IUPAC1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC#Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1.CCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1.C[Si](C)(C)C#Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C28H29N3O4S2Si.C23H20IN3O4S2.C20H19N3O2S.C19H21N3O2S/c1-38(2,3)20-16-23-21-27-26(22-11-13-25(14-12-22)36(32,33)30-18-7-8-19-30)15-17-29-28(27)31(23)37(34,35)24-9-5-4-6-10-24;24-22-16-21-20(17-8-10-19(11-9-17)32(28,29)26-14-4-5-15-26)12-13-25-23(21)27(22)33(30,31)18-6-2-1-3-7-18;1-2-5-16-14-19-18(10-11-21-20(19)22-16)15-6-8-17(9-7-15)26(24,25)23-12-3-4-13-23;1-2-15-13-18-17(9-10-20-19(18)21-15)14-5-7-16(8-6-14)25(23,24)22-11-3-4-12-22/h4-6,9-15,17,21H,7-8,18-19H2,1-3H3;1-3,6-13,16H,4-5,14-15H2;6-11,14H,3-4,12-13H2,1H3,(H,21,22);5-10,13H,2-4,11-12H2,1H3,(H,20,21)
InChIKeyWDNLLJGCQYMQRX-UHFFFAOYSA-N
MW1878.17 g/mol
LogP16.25
Rot. Bonds17

About 1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 161474487) has the molecular formula C90H89IN12O12S6Si and a molecular weight of 1878.17 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID161474487
Molecular FormulaC90H89IN12O12S6Si
Molecular Weight1878.17 g/mol
Exact Mass1876.39
IUPAC Name1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC#Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1.CCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1.C[Si](C)(C)C#Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C28H29N3O4S2Si.C23H20IN3O4S2.C20H19N3O2S.C19H21N3O2S/c1-38(2,3)20-16-23-21-27-26(22-11-13-25(14-12-22)36(32,33)30-18-7-8-19-30)15-17-29-28(27)31(23)37(34,35)24-9-5-4-6-10-24;24-22-16-21-20(17-8-10-19(11-9-17)32(28,29)26-14-4-5-15-26)12-13-25-23(21)27(22)33(30,31)18-6-2-1-3-7-18;1-2-5-16-14-19-18(10-11-21-20(19)22-16)15-6-8-17(9-7-15)26(24,25)23-12-3-4-13-23;1-2-15-13-18-17(9-10-20-19(18)21-15)14-5-7-16(8-6-14)25(23,24)22-11-3-4-12-22/h4-6,9-15,17,21H,7-8,18-19H2,1-3H3;1-3,6-13,16H,4-5,14-15H2;6-11,14H,3-4,12-13H2,1H3,(H,21,22);5-10,13H,2-4,11-12H2,1H3,(H,20,21)
InChIKeyWDNLLJGCQYMQRX-UHFFFAOYSA-N
XLogP16.25
TPSA310.80 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001878.17
LogP ≤ 516.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 161474487) is 1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine is CC#Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1.CCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1.C[Si](C)(C)C#Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1.
What is the InChIKey of 1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WDNLLJGCQYMQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S2Si.C23H20IN3O4S2.C20H19N3O2S.C19H21N3O2S/c1-38(2,3)20-16-23-21-27-26(22-11-13-25(14-12-22)36(32,33)30-18-7-8-19-30)15-17-29-28(27)31(23)37(34,35)24-9-5-4-6-10-24;24-22-16-21-20(17-8-10-19(11-9-17)32(28,29)26-14-4-5-15-26)12-13-25-23(21)27(22)33(30,31)18-6-2-1-3-7-18;1-2-5-16-14-19-18(10-11-21-20(19)22-16)15-6-8-17(9-7-15)26(24,25)23-12-3-4-13-23;1-2-15-13-18-17(9-10-20-19(18)21-15)14-5-7-16(8-6-14)25(23,24)22-11-3-4-12-22/h4-6,9-15,17,21H,7-8,18-19H2,1-3H3;1-3,6-13,16H,4-5,14-15H2;6-11,14H,3-4,12-13H2,1H3,(H,21,22);5-10,13H,2-4,11-12H2,1H3,(H,20,21).
What are the key properties of 1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1878.17 g/mol, XLogP of 16.25, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-iodo-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethylsilane;2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-prop-1-ynyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 161474487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).