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

C36H44N4O4 — CID 10461151

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

3-[9-[[4-[2-(4-ethylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid (PubChem CID 10461151) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is 3-[9-[[4-[2-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
• PubChem CID: 10461151
• Molecular Formula: C36H44N4O4
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.34
• IUPAC Name: 3-[9-[[4-[2-(4-ethylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
• SMILES: CCN1CCN(C(=O)C(c2ccc(Cn3c4ccccc4c4c(C)c(CCC(=O)O)c(C)nc43)cc2)C2CCOCC2)CC1
• InChI: InChI=1S/C36H44N4O4/c1-4-38-17-19-39(20-18-38)36(43)34(28-15-21-44-22-16-28)27-11-9-26(10-12-27)23-40-31-8-6-5-7-30(31)33-24(2)29(13-14-32(41)42)25(3)37-35(33)40/h5-12,28,34H,4,13-23H2,1-3H3,(H,41,42)
• InChIKey: MSKIVMHJRDSTAT-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-[2-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid (CID 10461151) is 3-[9-[[4-[2-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid is CCN1CCN(C(=O)C(c2ccc(Cn3c4ccccc4c4c(C)c(CCC(=O)O)c(C)nc43)cc2)C2CCOCC2)CC1.

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

The InChIKey is MSKIVMHJRDSTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-4-38-17-19-39(20-18-38)36(43)34(28-15-21-44-22-16-28)27-11-9-26(10-12-27)23-40-31-8-6-5-7-30(31)33-24(2)29(13-14-32(41)42)25(3)37-35(33)40/h5-12,28,34H,4,13-23H2,1-3H3,(H,41,42).

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

3-[9-[[4-[2-(4-ethylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid has a molecular weight of 596.77 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[4-[2-(4-ethylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid is sourced from PubChem (CID 10461151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).