3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid

C38H41N3O4 — CID 10031549

About 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid

3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid (PubChem CID 10031549) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid
• PubChem CID: 10031549
• Molecular Formula: C38H41N3O4
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.31
• IUPAC Name: 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid
• SMILES: Cc1ccc2c(c1)c1c(C)c(CCC(=O)O)c(C)nc1n2Cc1ccc(C(C(=O)NCc2ccccc2)C2CCOCC2)cc1
• InChI: InChI=1S/C38H41N3O4/c1-24-9-15-33-32(21-24)35-25(2)31(14-16-34(42)43)26(3)40-37(35)41(33)23-28-10-12-29(13-11-28)36(30-17-19-45-20-18-30)38(44)39-22-27-7-5-4-6-8-27/h4-13,15,21,30,36H,14,16-20,22-23H2,1-3H3,(H,39,44)(H,42,43)
• InChIKey: CLOGKHYFJQGWRB-UHFFFAOYSA-N
• XLogP: 7.01
• 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	603.76
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The IUPAC name of 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid (CID 10031549) is 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid is Cc1ccc2c(c1)c1c(C)c(CCC(=O)O)c(C)nc1n2Cc1ccc(C(C(=O)NCc2ccccc2)C2CCOCC2)cc1.

What is the InChIKey of 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The InChIKey is CLOGKHYFJQGWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-24-9-15-33-32(21-24)35-25(2)31(14-16-34(42)43)26(3)40-37(35)41(33)23-28-10-12-29(13-11-28)36(30-17-19-45-20-18-30)38(44)39-22-27-7-5-4-6-8-27/h4-13,15,21,30,36H,14,16-20,22-23H2,1-3H3,(H,39,44)(H,42,43).

What are the key properties of 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid has a molecular weight of 603.76 g/mol, XLogP of 7.01, 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-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid is sourced from PubChem (CID 10031549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).