4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid

C37H29F2N3O2 — CID 45270885

About 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid

4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid (PubChem CID 45270885) has the molecular formula C37H29F2N3O2 and a molecular weight of 585.65 g/mol. Its IUPAC name is 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid
• PubChem CID: 45270885
• Molecular Formula: C37H29F2N3O2
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.22
• IUPAC Name: 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CN2CCc3c(c4ccccc4n3Cc3cccc(/C=C/c4ccc5cc(F)c(F)cc5n4)c3)C2)cc1
• InChI: InChI=1S/C37H29F2N3O2/c38-32-19-28-13-15-29(40-34(28)20-33(32)39)14-10-24-4-3-5-26(18-24)22-42-35-7-2-1-6-30(35)31-23-41(17-16-36(31)42)21-25-8-11-27(12-9-25)37(43)44/h1-15,18-20H,16-17,21-23H2,(H,43,44)/b14-10+
• InChIKey: FEBXKJNGRCVYFS-GXDHUFHOSA-N
• XLogP: 7.94
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid?

The IUPAC name of 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid (CID 45270885) is 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCc3c(c4ccccc4n3Cc3cccc(/C=C/c4ccc5cc(F)c(F)cc5n4)c3)C2)cc1.

What is the InChIKey of 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid?

The InChIKey is FEBXKJNGRCVYFS-GXDHUFHOSA-N. The full InChI is InChI=1S/C37H29F2N3O2/c38-32-19-28-13-15-29(40-34(28)20-33(32)39)14-10-24-4-3-5-26(18-24)22-42-35-7-2-1-6-30(35)31-23-41(17-16-36(31)42)21-25-8-11-27(12-9-25)37(43)44/h1-15,18-20H,16-17,21-23H2,(H,43,44)/b14-10+.

What are the key properties of 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid?

4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid has a molecular weight of 585.65 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 45270885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).