(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine

C63H46N12O8 — CID 162121012

About (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine

(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine (PubChem CID 162121012) has the molecular formula C63H46N12O8 and a molecular weight of 1099.14 g/mol. Its IUPAC name is (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162121012
• Molecular Formula: C63H46N12O8
• Molecular Weight: 1099.14 g/mol
• Exact Mass: 1098.36
• IUPAC Name: (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine
• SMILES: Nc1ccnc2[nH]cc(C(=O)c3ccccc3)c12.O=C(c1ccccc1)c1c[nH]c2ncccc12.O=C(c1ccccc1)c1cnc2n(O)ccc([N+](=O)[O-])c1-2.O=C(c1ccccc1)c1cnc2n(O)cccc1-2.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C14H9N3O4.C14H11N3O.C14H10N2O2.C14H10N2O.C7H6N2/c18-13(9-4-2-1-3-5-9)10-8-15-14-12(10)11(17(20)21)6-7-16(14)19;15-11-6-7-16-14-12(11)10(8-17-14)13(18)9-4-2-1-3-5-9;17-13(10-5-2-1-3-6-10)12-9-15-14-11(12)7-4-8-16(14)18;17-13(10-5-2-1-3-6-10)12-9-16-14-11(12)7-4-8-15-14;1-2-6-3-5-9-7(6)8-4-1/h1-8,19H;1-8H,(H3,15,16,17);1-9,18H;1-9H,(H,15,16);1-5H,(H,8,9)
• InChIKey: JZODHUZZTYHBHF-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 299.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.14
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine (CID 162121012) is (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine is Nc1ccnc2[nH]cc(C(=O)c3ccccc3)c12.O=C(c1ccccc1)c1c[nH]c2ncccc12.O=C(c1ccccc1)c1cnc2n(O)ccc([N+](=O)[O-])c1-2.O=C(c1ccccc1)c1cnc2n(O)cccc1-2.c1cnc2[nH]ccc2c1.

What is the InChIKey of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine?

The InChIKey is JZODHUZZTYHBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4.C14H11N3O.C14H10N2O2.C14H10N2O.C7H6N2/c18-13(9-4-2-1-3-5-9)10-8-15-14-12(10)11(17(20)21)6-7-16(14)19;15-11-6-7-16-14-12(11)10(8-17-14)13(18)9-4-2-1-3-5-9;17-13(10-5-2-1-3-6-10)12-9-15-14-11(12)7-4-8-16(14)18;17-13(10-5-2-1-3-6-10)12-9-16-14-11(12)7-4-8-15-14;1-2-6-3-5-9-7(6)8-4-1/h1-8,19H;1-8H,(H3,15,16,17);1-9,18H;1-9H,(H,15,16);1-5H,(H,8,9).

What are the key properties of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine?

(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1099.14 g/mol, XLogP of 11.55, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)-phenylmethanone;phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162121012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).