1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

C95H85Cl5N12O19S5 — CID 161139059

About 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (PubChem CID 161139059) has the molecular formula C95H85Cl5N12O19S5 and a molecular weight of 2036.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 161139059
• Molecular Formula: C95H85Cl5N12O19S5
• Molecular Weight: 2036.39 g/mol
• Exact Mass: 2032.31
• IUPAC Name: 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
• SMILES: CC(O)Cc1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C4)ccnc2n1S(=O)(=O)c1ccccc1.CC(O)Cc1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1.CO/C=C/c1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1.O=CCc1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1.O=Cc1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H37ClN4O7S.C16H13ClN2O3S.C16H15ClN2O3S.C15H11ClN2O3S.C14H9ClN2O3S/c1-21(40)16-24-20-28-26(10-11-36-31(28)39(24)47(43,44)25-8-6-5-7-9-25)27-19-23(35)17-22-18-29(45-30(22)27)32(41)37-12-14-38(15-13-37)33(42)46-34(2,3)4;1-22-10-8-12-11-14-15(17)7-9-18-16(14)19(12)23(20,21)13-5-3-2-4-6-13;1-11(20)9-12-10-14-15(17)7-8-18-16(14)19(12)23(21,22)13-5-3-2-4-6-13;16-14-6-8-17-15-13(14)10-11(7-9-19)18(15)22(20,21)12-4-2-1-3-5-12;15-13-6-7-16-14-12(13)8-10(9-18)17(14)21(19,20)11-4-2-1-3-5-11/h5-11,17,19-21,29,40H,12-16,18H2,1-4H3;2-11H,1H3;2-8,10-11,20H,9H2,1H3;1-6,8-10H,7H2;1-9H/b;10-8+
• InChIKey: UNEMYQNOMFVOSQ-WMDZCVJBSA-N
• XLogP: 16.70
• TPSA: 402.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2036.39
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (CID 161139059) is 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is CC(O)Cc1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C4)ccnc2n1S(=O)(=O)c1ccccc1.CC(O)Cc1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1.CO/C=C/c1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1.O=CCc1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1.O=Cc1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is UNEMYQNOMFVOSQ-WMDZCVJBSA-N. The full InChI is InChI=1S/C34H37ClN4O7S.C16H13ClN2O3S.C16H15ClN2O3S.C15H11ClN2O3S.C14H9ClN2O3S/c1-21(40)16-24-20-28-26(10-11-36-31(28)39(24)47(43,44)25-8-6-5-7-9-25)27-19-23(35)17-22-18-29(45-30(22)27)32(41)37-12-14-38(15-13-37)33(42)46-34(2,3)4;1-22-10-8-12-11-14-15(17)7-9-18-16(14)19(12)23(20,21)13-5-3-2-4-6-13;1-11(20)9-12-10-14-15(17)7-8-18-16(14)19(12)23(21,22)13-5-3-2-4-6-13;16-14-6-8-17-15-13(14)10-11(7-9-19)18(15)22(20,21)12-4-2-1-3-5-12;15-13-6-7-16-14-12(13)8-10(9-18)17(14)21(19,20)11-4-2-1-3-5-11/h5-11,17,19-21,29,40H,12-16,18H2,1-4H3;2-11H,1H3;2-8,10-11,20H,9H2,1H3;1-6,8-10H,7H2;1-9H/b;10-8+;;;.

What are the key properties of 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 2036.39 g/mol, XLogP of 16.70, 21 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-chloro-2-[(E)-2-methoxyethenyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]acetaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(2-hydroxypropyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 161139059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).