1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C73H82B3Br2N9O16S3 — CID 159973461

About 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159973461) has the molecular formula C73H82B3Br2N9O16S3 and a molecular weight of 1629.95 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159973461
• Molecular Formula: C73H82B3Br2N9O16S3
• Molecular Weight: 1629.95 g/mol
• Exact Mass: 1627.37
• IUPAC Name: 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cncc3c2ccn3S(=O)(=O)c2ccccc2)OC1(C)C.COC(=O)Cc1cc(Br)ccn1.COC(=O)Nc1cc(-c2cncc3c2ccn3S(=O)(=O)c2ccccc2)ccn1.O=S(=O)(c1ccccc1)n1ccc2c(Br)cncc21
• InChI: InChI=1S/C20H16N4O4S.C19H21BN2O4S.C13H9BrN2O2S.C12H24B2O4.C8H8BrNO2.CH4/c1-28-20(25)23-19-11-14(7-9-22-19)17-12-21-13-18-16(17)8-10-24(18)29(26,27)15-5-3-2-4-6-15;1-18(2)19(3,4)26-20(25-18)16-12-21-13-17-15(16)10-11-22(17)27(23,24)14-8-6-5-7-9-14;14-12-8-15-9-13-11(12)6-7-16(13)19(17,18)10-4-2-1-3-5-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12-8(11)5-7-4-6(9)2-3-10-7;/h2-13H,1H3,(H,22,23,25);5-13H,1-4H3;1-9H;1-8H3;2-4H,5H2,1H3;1H4
• InChIKey: OEVSZIXESRTLSC-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 301.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.95
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159973461) is 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cncc3c2ccn3S(=O)(=O)c2ccccc2)OC1(C)C.COC(=O)Cc1cc(Br)ccn1.COC(=O)Nc1cc(-c2cncc3c2ccn3S(=O)(=O)c2ccccc2)ccn1.O=S(=O)(c1ccccc1)n1ccc2c(Br)cncc21.

What is the InChIKey of 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is OEVSZIXESRTLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S.C19H21BN2O4S.C13H9BrN2O2S.C12H24B2O4.C8H8BrNO2.CH4/c1-28-20(25)23-19-11-14(7-9-22-19)17-12-21-13-18-16(17)8-10-24(18)29(26,27)15-5-3-2-4-6-15;1-18(2)19(3,4)26-20(25-18)16-12-21-13-17-15(16)10-11-22(17)27(23,24)14-8-6-5-7-9-14;14-12-8-15-9-13-11(12)6-7-16(13)19(17,18)10-4-2-1-3-5-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12-8(11)5-7-4-6(9)2-3-10-7;/h2-13H,1H3,(H,22,23,25);5-13H,1-4H3;1-9H;1-8H3;2-4H,5H2,1H3;1H4.

What are the key properties of 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1629.95 g/mol, XLogP of 13.57, 12 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-c]pyridine;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;methane;methyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate;methyl 2-(4-bromo-2-pyridinyl)acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159973461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).