3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide

C104H88Cl2F2N20O5 — CID 159933067

About 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide

3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (PubChem CID 159933067) has the molecular formula C104H88Cl2F2N20O5 and a molecular weight of 1806.88 g/mol. Its IUPAC name is 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
• PubChem CID: 159933067
• Molecular Formula: C104H88Cl2F2N20O5
• Molecular Weight: 1806.88 g/mol
• Exact Mass: 1804.66
• IUPAC Name: 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(N4CC(F)(F)C4)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(N4CCC4OC)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]ccc3c2)c1.[C-]#[N+]Cc1cccc(Cc2cnc3[nH]cc(C)c3c2)c1.[C-]#[N+]Cc1cccc(Cc2cnc3[nH]cc(Cl)c3c2)c1
• InChI: InChI=1S/C20H20N4O2.C19H16F2N4O.C17H15N3.C16H12ClN3O.C16H12ClN3.C16H13N3O/c1-3-18(25)23-15-6-4-5-13(9-15)14-10-16-17(12-22-20(16)21-11-14)24-8-7-19(24)26-2;1-2-17(26)24-14-5-3-4-12(6-14)13-7-15-16(9-23-18(15)22-8-13)25-10-19(20,21)11-25;1-12-9-19-17-16(12)8-15(11-20-17)7-13-4-3-5-14(6-13)10-18-2;1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11;1-18-8-12-4-2-3-11(5-12)6-13-7-14-15(17)10-20-16(14)19-9-13;1-2-15(20)19-14-5-3-4-11(9-14)13-8-12-6-7-17-16(12)18-10-13/h3-6,9-12,19H,1,7-8H2,2H3,(H,21,22)(H,23,25);2-9H,1,10-11H2,(H,22,23)(H,24,26);3-6,8-9,11H,7,10H2,1H3,(H,19,20);2-9H,1H2,(H,18,19)(H,20,21);2-5,7,9-10H,6,8H2,(H,19,20);2-10H,1H2,(H,17,18)(H,19,20)
• InChIKey: NZWUMWCNEKTDKJ-UHFFFAOYSA-N
• XLogP: 22.82
• TPSA: 312.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1806.88
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (CID 159933067) is 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(N4CC(F)(F)C4)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(N4CCC4OC)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]ccc3c2)c1.[C-]#[N+]Cc1cccc(Cc2cnc3[nH]cc(C)c3c2)c1.[C-]#[N+]Cc1cccc(Cc2cnc3[nH]cc(Cl)c3c2)c1.

What is the InChIKey of 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?

The InChIKey is NZWUMWCNEKTDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2.C19H16F2N4O.C17H15N3.C16H12ClN3O.C16H12ClN3.C16H13N3O/c1-3-18(25)23-15-6-4-5-13(9-15)14-10-16-17(12-22-20(16)21-11-14)24-8-7-19(24)26-2;1-2-17(26)24-14-5-3-4-12(6-14)13-7-15-16(9-23-18(15)22-8-13)25-10-19(20,21)11-25;1-12-9-19-17-16(12)8-15(11-20-17)7-13-4-3-5-14(6-13)10-18-2;1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11;1-18-8-12-4-2-3-11(5-12)6-13-7-14-15(17)10-20-16(14)19-9-13;1-2-15(20)19-14-5-3-4-11(9-14)13-8-12-6-7-17-16(12)18-10-13/h3-6,9-12,19H,1,7-8H2,2H3,(H,21,22)(H,23,25);2-9H,1,10-11H2,(H,22,23)(H,24,26);3-6,8-9,11H,7,10H2,1H3,(H,19,20);2-9H,1H2,(H,18,19)(H,20,21);2-5,7,9-10H,6,8H2,(H,19,20);2-10H,1H2,(H,17,18)(H,19,20).

What are the key properties of 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?

3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide has a molecular weight of 1806.88 g/mol, XLogP of 22.82, 21 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[3-(isocyanomethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;5-[[3-(isocyanomethyl)phenyl]methyl]-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-[3-(2-methoxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 159933067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).