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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid

C44H42Cl2N6O5 — CID 166730388

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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid (PubChem CID 166730388) has the molecular formula C44H42Cl2N6O5 and a molecular weight of 805.76 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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid
• PubChem CID: 166730388
• Molecular Formula: C44H42Cl2N6O5
• Molecular Weight: 805.76 g/mol
• Exact Mass: 804.26
• 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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cc(O)cc4cc(C(=O)O)n(Cc5ccccn5)c24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C44H42Cl2N6O5/c1-23-16-31(17-24(2)39(23)46)57-15-9-11-32-33-12-13-34(45)38(37-26(4)48-49(6)27(37)5)41(33)52-25(3)21-51(43(54)42(32)52)35-20-30(53)18-28-19-36(44(55)56)50(40(28)35)22-29-10-7-8-14-47-29/h7-8,10,12-14,16-20,25,53H,9,11,15,21-22H2,1-6H3,(H,55,56)
• InChIKey: NUXIJAFJSWCMPB-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 127.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.76
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
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-[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-hydroxy-1-(pyridin-2-ylmethyl)indole-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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid (CID 166730388) 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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cc(O)cc4cc(C(=O)O)n(Cc5ccccn5)c24)C3=O)cc(C)c1Cl.

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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid?

The InChIKey is NUXIJAFJSWCMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42Cl2N6O5/c1-23-16-31(17-24(2)39(23)46)57-15-9-11-32-33-12-13-34(45)38(37-26(4)48-49(6)27(37)5)41(33)52-25(3)21-51(43(54)42(32)52)35-20-30(53)18-28-19-36(44(55)56)50(40(28)35)22-29-10-7-8-14-47-29/h7-8,10,12-14,16-20,25,53H,9,11,15,21-22H2,1-6H3,(H,55,56).

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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid has a molecular weight of 805.76 g/mol, XLogP of 9.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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]-5-hydroxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 166730388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).