3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde

C120H92Cl5N15O14S4 — CID 157169661

About 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde

3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde (PubChem CID 157169661) has the molecular formula C120H92Cl5N15O14S4 and a molecular weight of 2273.68 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde.

Molecular Properties

• Compound Name: 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde
• PubChem CID: 157169661
• Molecular Formula: C120H92Cl5N15O14S4
• Molecular Weight: 2273.68 g/mol
• Exact Mass: 2269.43
• IUPAC Name: 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5c4cc(Cc4cc6ccccc6cn4)n5S(=O)(=O)c4ccccc4)c3O2)CC1.O=Cc1cc2ccccc2cn1.O=S(=O)(c1ccccc1)n1c(C(Cl)c2cc3ccccc3cn2)cc2c(Cl)ccnc21.O=S(=O)(c1ccccc1)n1c(C(O)c2cc3ccccc3cn2)cc2c(Cl)ccnc21.O=S(=O)(c1ccccc1)n1c(Cc2cc3ccccc3cn2)cc2c(Cl)ccnc21
• InChI: InChI=1S/C41H38ClN5O6S.C23H15Cl2N3O2S.C23H16ClN3O3S.C23H16ClN3O2S.C10H7NO/c1-41(2,3)53-40(49)46-17-15-45(16-18-46)39(48)36-21-28-19-29(42)22-34(37(28)52-36)33-13-14-43-38-35(33)24-31(47(38)54(50,51)32-11-5-4-6-12-32)23-30-20-26-9-7-8-10-27(26)25-44-30;24-19-10-11-26-23-18(19)13-21(28(23)31(29,30)17-8-2-1-3-9-17)22(25)20-12-15-6-4-5-7-16(15)14-27-20;24-19-10-11-25-23-18(19)13-21(27(23)31(29,30)17-8-2-1-3-9-17)22(28)20-12-15-6-4-5-7-16(15)14-26-20;24-22-10-11-25-23-21(22)14-19(27(23)30(28,29)20-8-2-1-3-9-20)13-18-12-16-6-4-5-7-17(16)15-26-18;12-7-10-5-8-3-1-2-4-9(8)6-11-10/h4-14,19-20,22,24-25,36H,15-18,21,23H2,1-3H3;1-14,22H;1-14,22,28H;1-12,14-15H,13H2;1-7H
• InChIKey: ANHUETUBIMXNJI-UHFFFAOYSA-N
• XLogP: 24.59
• TPSA: 368.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2273.68
LogP ≤ 5	24.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde?

The IUPAC name of 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde (CID 157169661) is 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde.

What is the SMILES notation for 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde?

The canonical SMILES for 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde is CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5c4cc(Cc4cc6ccccc6cn4)n5S(=O)(=O)c4ccccc4)c3O2)CC1.O=Cc1cc2ccccc2cn1.O=S(=O)(c1ccccc1)n1c(C(Cl)c2cc3ccccc3cn2)cc2c(Cl)ccnc21.O=S(=O)(c1ccccc1)n1c(C(O)c2cc3ccccc3cn2)cc2c(Cl)ccnc21.O=S(=O)(c1ccccc1)n1c(Cc2cc3ccccc3cn2)cc2c(Cl)ccnc21.

What is the InChIKey of 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde?

The InChIKey is ANHUETUBIMXNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClN5O6S.C23H15Cl2N3O2S.C23H16ClN3O3S.C23H16ClN3O2S.C10H7NO/c1-41(2,3)53-40(49)46-17-15-45(16-18-46)39(48)36-21-28-19-29(42)22-34(37(28)52-36)33-13-14-43-38-35(33)24-31(47(38)54(50,51)32-11-5-4-6-12-32)23-30-20-26-9-7-8-10-27(26)25-44-30;24-19-10-11-26-23-18(19)13-21(28(23)31(29,30)17-8-2-1-3-9-17)22(25)20-12-15-6-4-5-7-16(15)14-27-20;24-19-10-11-25-23-18(19)13-21(27(23)31(29,30)17-8-2-1-3-9-17)22(28)20-12-15-6-4-5-7-16(15)14-26-20;24-22-10-11-25-23-21(22)14-19(27(23)30(28,29)20-8-2-1-3-9-20)13-18-12-16-6-4-5-7-17(16)15-26-18;12-7-10-5-8-3-1-2-4-9(8)6-11-10/h4-14,19-20,22,24-25,36H,15-18,21,23H2,1-3H3;1-14,22H;1-14,22,28H;1-12,14-15H,13H2;1-7H.

What are the key properties of 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde?

3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde has a molecular weight of 2273.68 g/mol, XLogP of 24.59, 19 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]isoquinoline;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-isoquinolin-3-ylmethanol;3-[[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]methyl]isoquinoline;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;isoquinoline-3-carbaldehyde is sourced from PubChem (CID 157169661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).