3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid

C42H42Cl2N8O4 — CID 169299028

About 3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid

3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid (PubChem CID 169299028) has the molecular formula C42H42Cl2N8O4 and a molecular weight of 793.76 g/mol. Its IUPAC name is 3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid
• PubChem CID: 169299028
• Molecular Formula: C42H42Cl2N8O4
• Molecular Weight: 793.76 g/mol
• Exact Mass: 792.27
• IUPAC Name: 3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2c(C(=O)O)n(Cc4cnn(C)n4)c4ccccc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C42H42Cl2N8O4/c1-22-17-28(18-23(2)36(22)44)56-16-10-12-29-30-14-15-32(43)35(34-25(4)46-48(6)26(34)5)37(30)52-24(3)20-51(41(53)39(29)52)38-31-11-8-9-13-33(31)50(40(38)42(54)55)21-27-19-45-49(7)47-27/h8-9,11,13-15,17-19,24H,10,12,16,20-21H2,1-7H3,(H,54,55)/t24-/m1/s1
• InChIKey: KKAVFDSHIWBBPB-XMMPIXPASA-N
• XLogP: 8.64
• TPSA: 125.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.76
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid?

The IUPAC name of 3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid (CID 169299028) is 3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid.

What is the SMILES notation for 3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid?

The canonical SMILES for 3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2c(C(=O)O)n(Cc4cnn(C)n4)c4ccccc24)C3=O)cc(C)c1Cl.

What is the InChIKey of 3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid?

The InChIKey is KKAVFDSHIWBBPB-XMMPIXPASA-N. The full InChI is InChI=1S/C42H42Cl2N8O4/c1-22-17-28(18-23(2)36(22)44)56-16-10-12-29-30-14-15-32(43)35(34-25(4)46-48(6)26(34)5)37(30)52-24(3)20-51(41(53)39(29)52)38-31-11-8-9-13-33(31)50(40(38)42(54)55)21-27-19-45-49(7)47-27/h8-9,11,13-15,17-19,24H,10,12,16,20-21H2,1-7H3,(H,54,55)/t24-/m1/s1.

What are the key properties of 3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid?

3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid has a molecular weight of 793.76 g/mol, XLogP of 8.64, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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]-1-[(2-methyltriazol-4-yl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 169299028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).