6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

C92H111BrN12O16S4 — CID 123987998

About 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (PubChem CID 123987998) has the molecular formula C92H111BrN12O16S4 and a molecular weight of 1849.14 g/mol. Its IUPAC name is 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
• PubChem CID: 123987998
• Molecular Formula: C92H111BrN12O16S4
• Molecular Weight: 1849.14 g/mol
• Exact Mass: 1846.63
• IUPAC Name: 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
• SMILES: CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4nc(Br)ccc34)CC2)cc1.COC(=O)Cn1cc(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c2ccc(C)nc21.Cc1ccc2c(C3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)CC3)c[nH]c2n1.Cc1ccc2c(C3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)CC3)cn(CC(=O)O)c2n1
• InChI: InChI=1S/C25H31N3O5S.C24H29N3O5S.C22H27N3O3S.C21H24BrN3O3S/c1-17(2)33-20-6-8-21(9-7-20)34(30,31)28-13-11-19(12-14-28)23-15-27(16-24(29)32-4)25-22(23)10-5-18(3)26-25;1-16(2)32-19-5-7-20(8-6-19)33(30,31)27-12-10-18(11-13-27)22-14-26(15-23(28)29)24-21(22)9-4-17(3)25-24;1-15(2)28-18-5-7-19(8-6-18)29(26,27)25-12-10-17(11-13-25)21-14-23-22-20(21)9-4-16(3)24-22;1-14(2)28-16-3-5-17(6-4-16)29(26,27)25-11-9-15(10-12-25)19-13-23-21-18(19)7-8-20(22)24-21/h5-10,15,17,19H,11-14,16H2,1-4H3;4-9,14,16,18H,10-13,15H2,1-3H3,(H,28,29);4-9,14-15,17H,10-13H2,1-3H3,(H,23,24);3-8,13-15H,9-12H2,1-2H3,(H,23,24)
• InChIKey: GQVRJSBIQRCVHJ-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 343.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.14
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?

The IUPAC name of 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (CID 123987998) is 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.

What is the SMILES notation for 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?

The canonical SMILES for 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4nc(Br)ccc34)CC2)cc1.COC(=O)Cn1cc(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c2ccc(C)nc21.Cc1ccc2c(C3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)CC3)c[nH]c2n1.Cc1ccc2c(C3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)CC3)cn(CC(=O)O)c2n1.

What is the InChIKey of 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?

The InChIKey is GQVRJSBIQRCVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S.C24H29N3O5S.C22H27N3O3S.C21H24BrN3O3S/c1-17(2)33-20-6-8-21(9-7-20)34(30,31)28-13-11-19(12-14-28)23-15-27(16-24(29)32-4)25-22(23)10-5-18(3)26-25;1-16(2)32-19-5-7-20(8-6-19)33(30,31)27-12-10-18(11-13-27)22-14-26(15-23(28)29)24-21(22)9-4-17(3)25-24;1-15(2)28-18-5-7-19(8-6-18)29(26,27)25-12-10-17(11-13-25)21-14-23-22-20(21)9-4-16(3)24-22;1-14(2)28-16-3-5-17(6-4-16)29(26,27)25-11-9-15(10-12-25)19-13-23-21-18(19)7-8-20(22)24-21/h5-10,15,17,19H,11-14,16H2,1-4H3;4-9,14,16,18H,10-13,15H2,1-3H3,(H,28,29);4-9,14-15,17H,10-13H2,1-3H3,(H,23,24);3-8,13-15H,9-12H2,1-2H3,(H,23,24).

What are the key properties of 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?

6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid has a molecular weight of 1849.14 g/mol, XLogP of 16.57, 24 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 123987998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).