1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C29H22FN7O3 — CID 11678212

About 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 11678212) has the molecular formula C29H22FN7O3 and a molecular weight of 535.54 g/mol. Its IUPAC name is 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 11678212
• Molecular Formula: C29H22FN7O3
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.18
• IUPAC Name: 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCc4c(c5cc(F)ccc5n4-c4ccccc4)C3)c12
• InChI: InChI=1S/C29H22FN7O3/c1-40-24-15-32-28(36-12-10-33-34-36)26-25(24)20(14-31-26)27(38)29(39)35-11-9-23-21(16-35)19-13-17(30)7-8-22(19)37(23)18-5-3-2-4-6-18/h2-8,10,12-15,31H,9,11,16H2,1H3
• InChIKey: JBAPLRQOJNYPSC-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 110.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 11678212) is 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCc4c(c5cc(F)ccc5n4-c4ccccc4)C3)c12.

What is the InChIKey of 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is JBAPLRQOJNYPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN7O3/c1-40-24-15-32-28(36-12-10-33-34-36)26-25(24)20(14-31-26)27(38)29(39)35-11-9-23-21(16-35)19-13-17(30)7-8-22(19)37(23)18-5-3-2-4-6-18/h2-8,10,12-15,31H,9,11,16H2,1H3.

What are the key properties of 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 535.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 11678212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).