2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid

C40H39Cl2N5O4 — CID 169298806

About 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid

2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid (PubChem CID 169298806) has the molecular formula C40H39Cl2N5O4 and a molecular weight of 724.69 g/mol. Its IUPAC name is 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
• PubChem CID: 169298806
• Molecular Formula: C40H39Cl2N5O4
• Molecular Weight: 724.69 g/mol
• Exact Mass: 723.24
• IUPAC Name: 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
• SMILES: Cc1nc(C)c(-c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c4n(c23)[C@H](C)CN(c2cc3cc(C(=O)O)ccc3n2C)C4=O)c(C)n1
• InChI: InChI=1S/C40H39Cl2N5O4/c1-20-15-28(16-21(2)36(20)42)51-14-8-9-29-30-11-12-31(41)35(34-23(4)43-25(6)44-24(34)5)37(30)47-22(3)19-46(39(48)38(29)47)33-18-27-17-26(40(49)50)10-13-32(27)45(33)7/h10-13,15-18,22H,8-9,14,19H2,1-7H3,(H,49,50)/t22-/m1/s1
• InChIKey: HIXOCFAVFPADTA-JOCHJYFZSA-N
• XLogP: 9.37
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.69
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The IUPAC name of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid (CID 169298806) is 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid.

What is the SMILES notation for 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The canonical SMILES for 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid is Cc1nc(C)c(-c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c4n(c23)[C@H](C)CN(c2cc3cc(C(=O)O)ccc3n2C)C4=O)c(C)n1.

What is the InChIKey of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The InChIKey is HIXOCFAVFPADTA-JOCHJYFZSA-N. The full InChI is InChI=1S/C40H39Cl2N5O4/c1-20-15-28(16-21(2)36(20)42)51-14-8-9-29-30-11-12-31(41)35(34-23(4)43-25(6)44-24(34)5)37(30)47-22(3)19-46(39(48)38(29)47)33-18-27-17-26(40(49)50)10-13-32(27)45(33)7/h10-13,15-18,22H,8-9,14,19H2,1-7H3,(H,49,50)/t22-/m1/s1.

What are the key properties of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid has a molecular weight of 724.69 g/mol, XLogP of 9.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(2,4,6-trimethylpyrimidin-5-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 169298806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).