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

C39H39Cl2N5O5 — CID 169299123

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

3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1-methylindole-2-carboxylic acid (PubChem CID 169299123) has the molecular formula C39H39Cl2N5O5 and a molecular weight of 728.68 g/mol. Its IUPAC name is 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1-methylindole-2-carboxylic acid
• PubChem CID: 169299123
• Molecular Formula: C39H39Cl2N5O5
• Molecular Weight: 728.68 g/mol
• Exact Mass: 727.23
• IUPAC Name: 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1-methylindole-2-carboxylic acid
• SMILES: COc1cccc2c1c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)n[nH]c5C)c43)C1=O)c(C(=O)O)n2C
• InChI: InChI=1S/C39H39Cl2N5O5/c1-19-16-24(17-20(2)33(19)41)51-15-9-10-25-26-13-14-27(40)31(30-22(4)42-43-23(30)5)34(26)46-21(3)18-45(38(47)35(25)46)36-32-28(11-8-12-29(32)50-7)44(6)37(36)39(48)49/h8,11-14,16-17,21H,9-10,15,18H2,1-7H3,(H,42,43)(H,48,49)/t21-/m1/s1
• InChIKey: FRMCUZKCQADUQA-OAQYLSRUSA-N
• XLogP: 9.00
• TPSA: 114.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.68
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
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 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1-methylindole-2-carboxylic acid?

The IUPAC name of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1-methylindole-2-carboxylic acid (CID 169299123) is 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1-methylindole-2-carboxylic acid.

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

The canonical SMILES for 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1-methylindole-2-carboxylic acid is COc1cccc2c1c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)n[nH]c5C)c43)C1=O)c(C(=O)O)n2C.

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

The InChIKey is FRMCUZKCQADUQA-OAQYLSRUSA-N. The full InChI is InChI=1S/C39H39Cl2N5O5/c1-19-16-24(17-20(2)33(19)41)51-15-9-10-25-26-13-14-27(40)31(30-22(4)42-43-23(30)5)34(26)46-21(3)18-45(38(47)35(25)46)36-32-28(11-8-12-29(32)50-7)44(6)37(36)39(48)49/h8,11-14,16-17,21H,9-10,15,18H2,1-7H3,(H,42,43)(H,48,49)/t21-/m1/s1.

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

3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1-methylindole-2-carboxylic acid has a molecular weight of 728.68 g/mol, XLogP of 9.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 169299123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).