3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid

C37H38FN3O4 — CID 10100229

About 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid

3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid (PubChem CID 10100229) has the molecular formula C37H38FN3O4 and a molecular weight of 607.73 g/mol. Its IUPAC name is 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
• PubChem CID: 10100229
• Molecular Formula: C37H38FN3O4
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.28
• IUPAC Name: 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
• SMILES: Cc1nc2c(c(C)c1CCC(=O)O)c1ccccc1n2Cc1ccc(C(C(=O)NCc2ccccc2F)C2CCOCC2)cc1
• InChI: InChI=1S/C37H38FN3O4/c1-23-29(15-16-33(42)43)24(2)40-36-34(23)30-8-4-6-10-32(30)41(36)22-25-11-13-26(14-12-25)35(27-17-19-45-20-18-27)37(44)39-21-28-7-3-5-9-31(28)38/h3-14,27,35H,15-22H2,1-2H3,(H,39,44)(H,42,43)
• InChIKey: IQKYGBHQTMAGGF-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The IUPAC name of 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid (CID 10100229) is 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid is Cc1nc2c(c(C)c1CCC(=O)O)c1ccccc1n2Cc1ccc(C(C(=O)NCc2ccccc2F)C2CCOCC2)cc1.

What is the InChIKey of 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The InChIKey is IQKYGBHQTMAGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN3O4/c1-23-29(15-16-33(42)43)24(2)40-36-34(23)30-8-4-6-10-32(30)41(36)22-25-11-13-26(14-12-25)35(27-17-19-45-20-18-27)37(44)39-21-28-7-3-5-9-31(28)38/h3-14,27,35H,15-22H2,1-2H3,(H,39,44)(H,42,43).

What are the key properties of 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid has a molecular weight of 607.73 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid is sourced from PubChem (CID 10100229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).