(3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid

C52H52BBrCl3N9O5 — CID 160658580

About (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid

(3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid (PubChem CID 160658580) has the molecular formula C52H52BBrCl3N9O5 and a molecular weight of 1080.12 g/mol. Its IUPAC name is (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid.

Molecular Properties

• Compound Name: (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid
• PubChem CID: 160658580
• Molecular Formula: C52H52BBrCl3N9O5
• Molecular Weight: 1080.12 g/mol
• Exact Mass: 1077.24
• IUPAC Name: (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid
• SMILES: CC/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(C)c3c2)ccc1Cl.CC/C=C/C(=O)O.Cc1c[nH]c2ncc(-c3ccc(Cl)c(N)c3)cc12.Cc1c[nH]c2ncc(Br)cc12.Nc1cc(B(O)O)ccc1Cl
• InChI: InChI=1S/C19H18ClN3O.C14H12ClN3.C8H7BrN2.C6H7BClNO2.C5H8O2/c1-3-4-5-18(24)23-17-9-13(6-7-16(17)20)14-8-15-12(2)10-21-19(15)22-11-14;1-8-6-17-14-11(8)4-10(7-18-14)9-2-3-12(15)13(16)5-9;1-5-3-10-8-7(5)2-6(9)4-11-8;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3-4-5(6)7/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24);2-7H,16H2,1H3,(H,17,18);2-4H,1H3,(H,10,11);1-3,10-11H,9H2;3-4H,2H2,1H3,(H,6,7)/b5-4+;;;;4-3+
• InChIKey: RLJHHPCAQVVPMM-SFNGGEQFSA-N
• XLogP: 12.14
• TPSA: 244.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.12
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?

The IUPAC name of (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid (CID 160658580) is (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid.

What is the SMILES notation for (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?

The canonical SMILES for (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid is CC/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(C)c3c2)ccc1Cl.CC/C=C/C(=O)O.Cc1c[nH]c2ncc(-c3ccc(Cl)c(N)c3)cc12.Cc1c[nH]c2ncc(Br)cc12.Nc1cc(B(O)O)ccc1Cl.

What is the InChIKey of (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?

The InChIKey is RLJHHPCAQVVPMM-SFNGGEQFSA-N. The full InChI is InChI=1S/C19H18ClN3O.C14H12ClN3.C8H7BrN2.C6H7BClNO2.C5H8O2/c1-3-4-5-18(24)23-17-9-13(6-7-16(17)20)14-8-15-12(2)10-21-19(15)22-11-14;1-8-6-17-14-11(8)4-10(7-18-14)9-2-3-12(15)13(16)5-9;1-5-3-10-8-7(5)2-6(9)4-11-8;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3-4-5(6)7/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24);2-7H,16H2,1H3,(H,17,18);2-4H,1H3,(H,10,11);1-3,10-11H,9H2;3-4H,2H2,1H3,(H,6,7)/b5-4+;;;;4-3+.

What are the key properties of (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?

(3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid has a molecular weight of 1080.12 g/mol, XLogP of 12.14, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid is sourced from PubChem (CID 160658580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).