1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane

C66H72BrN8O4PS2 — CID 157088112

About 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane

1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane (PubChem CID 157088112) has the molecular formula C66H72BrN8O4PS2 and a molecular weight of 1216.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane
• PubChem CID: 157088112
• Molecular Formula: C66H72BrN8O4PS2
• Molecular Weight: 1216.37 g/mol
• Exact Mass: 1214.40
• IUPAC Name: 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane
• SMILES: C=C1CCCC1.CC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(CC4=CCCC4)cc23)cn1
• InChI: InChI=1S/C23H22N4O2S.C20H27P.C17H13BrN4O2S.C6H10/c1-26-15-19(14-25-26)22-16-27(30(28,29)20-9-3-2-4-10-20)23-21(22)12-18(13-24-23)11-17-7-5-6-8-17;1-19(2,3)21(20(4,5)6)18-15-11-10-14-17(18)16-12-8-7-9-13-16;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;1-6-4-2-3-5-6/h2-4,7,9-10,12-16H,5-6,8,11H2,1H3;7-15H,1-6H3;2-11H,1H3;1-5H2
• InChIKey: AEIFYKYGNZANNW-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 139.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.37
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane?

The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane (CID 157088112) is 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane.

What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane?

The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane is C=C1CCCC1.CC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(CC4=CCCC4)cc23)cn1.

What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane?

The InChIKey is AEIFYKYGNZANNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S.C20H27P.C17H13BrN4O2S.C6H10/c1-26-15-19(14-25-26)22-16-27(30(28,29)20-9-3-2-4-10-20)23-21(22)12-18(13-24-23)11-17-7-5-6-8-17;1-19(2,3)21(20(4,5)6)18-15-11-10-14-17(18)16-12-8-7-9-13-16;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;1-6-4-2-3-5-6/h2-4,7,9-10,12-16H,5-6,8,11H2,1H3;7-15H,1-6H3;2-11H,1H3;1-5H2.

What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane?

1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane has a molecular weight of 1216.37 g/mol, XLogP of 15.94, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(cyclopenten-1-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;ditert-butyl-(2-phenylphenyl)phosphane;methylidenecyclopentane is sourced from PubChem (CID 157088112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).