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

C43H47Cl2N5O6 — CID 157178483

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

7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-(3-methoxypropoxy)-1-methylindole-2-carboxylic acid (PubChem CID 157178483) has the molecular formula C43H47Cl2N5O6 and a molecular weight of 800.78 g/mol. Its IUPAC name is 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-(3-methoxypropoxy)-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-(3-methoxypropoxy)-1-methylindole-2-carboxylic acid
• PubChem CID: 157178483
• Molecular Formula: C43H47Cl2N5O6
• Molecular Weight: 800.78 g/mol
• Exact Mass: 799.29
• IUPAC Name: 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-(3-methoxypropoxy)-1-methylindole-2-carboxylic acid
• SMILES: COCCCOc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(c1)cc(C(=O)O)n2C
• InChI: InChI=1S/C43H47Cl2N5O6/c1-23-17-29(18-24(2)38(23)45)55-15-9-11-31-32-12-13-33(44)37(36-26(4)46-48(7)27(36)5)40(32)50-25(3)22-49(42(51)41(31)50)34-21-30(56-16-10-14-54-8)19-28-20-35(43(52)53)47(6)39(28)34/h12-13,17-21,25H,9-11,14-16,22H2,1-8H3,(H,52,53)/t25-/m1/s1
• InChIKey: AOHJCXHVSQTBID-RUZDIDTESA-N
• XLogP: 9.42
• TPSA: 112.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.78
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-(3-methoxypropoxy)-1-methylindole-2-carboxylic acid (CID 157178483) is 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-(3-methoxypropoxy)-1-methylindole-2-carboxylic acid.

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

The canonical SMILES for 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-(3-methoxypropoxy)-1-methylindole-2-carboxylic acid is COCCCOc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(c1)cc(C(=O)O)n2C.

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

The InChIKey is AOHJCXHVSQTBID-RUZDIDTESA-N. The full InChI is InChI=1S/C43H47Cl2N5O6/c1-23-17-29(18-24(2)38(23)45)55-15-9-11-31-32-12-13-33(44)37(36-26(4)46-48(7)27(36)5)40(32)50-25(3)22-49(42(51)41(31)50)34-21-30(56-16-10-14-54-8)19-28-20-35(43(52)53)47(6)39(28)34/h12-13,17-21,25H,9-11,14-16,22H2,1-8H3,(H,52,53)/t25-/m1/s1.

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

7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-(3-methoxypropoxy)-1-methylindole-2-carboxylic acid has a molecular weight of 800.78 g/mol, XLogP of 9.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-(3-methoxypropoxy)-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 157178483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).