3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid

C39H37Cl2N5O4 — CID 169298964

About 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid

3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid (PubChem CID 169298964) has the molecular formula C39H37Cl2N5O4 and a molecular weight of 710.66 g/mol. Its IUPAC name is 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid
• PubChem CID: 169298964
• Molecular Formula: C39H37Cl2N5O4
• Molecular Weight: 710.66 g/mol
• Exact Mass: 709.22
• IUPAC Name: 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)ncnc5C)cccc24)[C@H](C)C(Cl)N(c2cn(C)c4cc(C(=O)O)ccc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C39H37Cl2N5O4/c1-20-15-26(16-21(2)34(20)40)50-14-8-11-28-27-9-7-10-30(33-22(3)42-19-43-23(33)4)35(27)45-24(5)37(41)46(38(47)36(28)45)32-18-44(6)31-17-25(39(48)49)12-13-29(31)32/h7,9-10,12-13,15-19,24,37H,8,11,14H2,1-6H3,(H,48,49)/t24-,37?/m1/s1
• InChIKey: DWDJDZBNXVJHTM-ABSAFCAXSA-N
• XLogP: 8.97
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.66
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid?

The IUPAC name of 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid (CID 169298964) is 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid.

What is the SMILES notation for 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid?

The canonical SMILES for 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)ncnc5C)cccc24)[C@H](C)C(Cl)N(c2cn(C)c4cc(C(=O)O)ccc24)C3=O)cc(C)c1Cl.

What is the InChIKey of 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid?

The InChIKey is DWDJDZBNXVJHTM-ABSAFCAXSA-N. The full InChI is InChI=1S/C39H37Cl2N5O4/c1-20-15-26(16-21(2)34(20)40)50-14-8-11-28-27-9-7-10-30(33-22(3)42-19-43-23(33)4)35(27)45-24(5)37(41)46(38(47)36(28)45)32-18-44(6)31-17-25(39(48)49)12-13-29(31)32/h7,9-10,12-13,15-19,24,37H,8,11,14H2,1-6H3,(H,48,49)/t24-,37?/m1/s1.

What are the key properties of 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid?

3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid has a molecular weight of 710.66 g/mol, XLogP of 8.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 169298964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).