7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid

C43H47Cl2N5O5 — CID 166730569

About 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid

7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid (PubChem CID 166730569) has the molecular formula C43H47Cl2N5O5 and a molecular weight of 784.78 g/mol. Its IUPAC name is 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid
• PubChem CID: 166730569
• Molecular Formula: C43H47Cl2N5O5
• Molecular Weight: 784.78 g/mol
• Exact Mass: 783.30
• IUPAC Name: 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid
• SMILES: COCCCn1c(C(=O)O)cc2cc(C)cc(N3CC(C)n4c(c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)C3=O)c21
• InChI: InChI=1S/C43H47Cl2N5O5/c1-23-17-29-21-35(43(52)53)48(14-10-15-54-8)39(29)34(18-23)49-22-26(4)50-40-32(12-13-33(44)37(40)36-27(5)46-47(7)28(36)6)31(41(50)42(49)51)11-9-16-55-30-19-24(2)38(45)25(3)20-30/h12-13,17-21,26H,9-11,14-16,22H2,1-8H3,(H,52,53)
• InChIKey: LJJOHAHLANNGGS-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 103.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.78
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid?

The IUPAC name of 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid (CID 166730569) is 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid.

What is the SMILES notation for 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid?

The canonical SMILES for 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid is COCCCn1c(C(=O)O)cc2cc(C)cc(N3CC(C)n4c(c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)C3=O)c21.

What is the InChIKey of 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid?

The InChIKey is LJJOHAHLANNGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47Cl2N5O5/c1-23-17-29-21-35(43(52)53)48(14-10-15-54-8)39(29)34(18-23)49-22-26(4)50-40-32(12-13-33(44)37(40)36-27(5)46-47(7)28(36)6)31(41(50)42(49)51)11-9-16-55-30-19-24(2)38(45)25(3)20-30/h12-13,17-21,26H,9-11,14-16,22H2,1-8H3,(H,52,53).

What are the key properties of 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid?

7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid has a molecular weight of 784.78 g/mol, XLogP of 9.81, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[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]-1-(3-methoxypropyl)-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 166730569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).