1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C111H111Cl5N16O21S3 — CID 158398477

About 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 158398477) has the molecular formula C111H111Cl5N16O21S3 and a molecular weight of 2278.67 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• PubChem CID: 158398477
• Molecular Formula: C111H111Cl5N16O21S3
• Molecular Weight: 2278.67 g/mol
• Exact Mass: 2274.57
• IUPAC Name: 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• SMILES: CC(O)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C4)ccnc2[nH]1.CC(O)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C4)ccnc2n1S(=O)(=O)c1ccccc1.CC(O)c1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1.C[C@@H](O)c1cc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc2[nH]1.O=Cc1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H35ClN4O7S.C27H31ClN4O5.C22H23ClN4O3.C15H13ClN2O3S.C14H9ClN2O3S/c1-20(39)27-19-26-24(10-11-35-30(26)38(27)46(42,43)23-8-6-5-7-9-23)25-18-22(34)16-21-17-28(44-29(21)25)31(40)36-12-14-37(15-13-36)32(41)45-33(2,3)4;1-15(33)21-14-20-18(5-6-29-24(20)30-21)19-13-17(28)11-16-12-22(36-23(16)19)25(34)31-7-9-32(10-8-31)26(35)37-27(2,3)4;1-12(28)18-11-17-15(2-3-25-21(17)26-18)16-10-14(23)8-13-9-19(30-20(13)16)22(29)27-6-4-24-5-7-27;1-10(19)14-9-12-13(16)7-8-17-15(12)18(14)22(20,21)11-5-3-2-4-6-11;15-13-6-7-16-14-12(13)8-10(9-18)17(14)21(19,20)11-4-2-1-3-5-11/h5-11,16,18-20,28,39H,12-15,17H2,1-4H3;5-6,11,13-15,22,33H,7-10,12H2,1-4H3,(H,29,30);2-3,8,10-12,19,24,28H,4-7,9H2,1H3,(H,25,26);2-10,19H,1H3;1-9H/t;;12-,19-;;/m..1../s1
• InChIKey: GXUSISMCAFGWBB-VSEPLTPMSA-N
• XLogP: 17.74
• TPSA: 470.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2278.67
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The IUPAC name of 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 158398477) is 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The canonical SMILES for 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is CC(O)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C4)ccnc2[nH]1.CC(O)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C4)ccnc2n1S(=O)(=O)c1ccccc1.CC(O)c1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1.C[C@@H](O)c1cc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc2[nH]1.O=Cc1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The InChIKey is GXUSISMCAFGWBB-VSEPLTPMSA-N. The full InChI is InChI=1S/C33H35ClN4O7S.C27H31ClN4O5.C22H23ClN4O3.C15H13ClN2O3S.C14H9ClN2O3S/c1-20(39)27-19-26-24(10-11-35-30(26)38(27)46(42,43)23-8-6-5-7-9-23)25-18-22(34)16-21-17-28(44-29(21)25)31(40)36-12-14-37(15-13-36)32(41)45-33(2,3)4;1-15(33)21-14-20-18(5-6-29-24(20)30-21)19-13-17(28)11-16-12-22(36-23(16)19)25(34)31-7-9-32(10-8-31)26(35)37-27(2,3)4;1-12(28)18-11-17-15(2-3-25-21(17)26-18)16-10-14(23)8-13-9-19(30-20(13)16)22(29)27-6-4-24-5-7-27;1-10(19)14-9-12-13(16)7-8-17-15(12)18(14)22(20,21)11-5-3-2-4-6-11;15-13-6-7-16-14-12(13)8-10(9-18)17(14)21(19,20)11-4-2-1-3-5-11/h5-11,16,18-20,28,39H,12-15,17H2,1-4H3;5-6,11,13-15,22,33H,7-10,12H2,1-4H3,(H,29,30);2-3,8,10-12,19,24,28H,4-7,9H2,1H3,(H,25,26);2-10,19H,1H3;1-9H/t;;12-,19-;;/m..1../s1.

What are the key properties of 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 2278.67 g/mol, XLogP of 17.74, 17 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-2-carbaldehyde;1-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2R)-5-chloro-7-[2-[(1R)-1-hydroxyethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 158398477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).