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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-carboxylic acid

C45H50Cl2N6O6 — CID 166730689

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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-carboxylic acid (PubChem CID 166730689) has the molecular formula C45H50Cl2N6O6 and a molecular weight of 841.84 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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-carboxylic acid
• PubChem CID: 166730689
• Molecular Formula: C45H50Cl2N6O6
• Molecular Weight: 841.84 g/mol
• Exact Mass: 840.32
• 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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cc(N(C)C(=O)OC(C)(C)C)cc4c(C(=O)O)cn(C)c24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C45H50Cl2N6O6/c1-23-17-29(18-24(2)38(23)47)58-16-12-13-30-31-14-15-34(46)37(36-26(4)48-51(11)27(36)5)40(31)53-25(3)21-52(42(54)41(30)53)35-20-28(50(10)44(57)59-45(6,7)8)19-32-33(43(55)56)22-49(9)39(32)35/h14-15,17-20,22,25H,12-13,16,21H2,1-11H3,(H,55,56)
• InChIKey: UGJLWGWNITYYHI-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 124.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.84
LogP ≤ 5	10.38
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-[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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-carboxylic acid (CID 166730689) 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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cc(N(C)C(=O)OC(C)(C)C)cc4c(C(=O)O)cn(C)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]-1-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-carboxylic acid?

The InChIKey is UGJLWGWNITYYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50Cl2N6O6/c1-23-17-29(18-24(2)38(23)47)58-16-12-13-30-31-14-15-34(46)37(36-26(4)48-51(11)27(36)5)40(31)53-25(3)21-52(42(54)41(30)53)35-20-28(50(10)44(57)59-45(6,7)8)19-32-33(43(55)56)22-49(9)39(32)35/h14-15,17-20,22,25H,12-13,16,21H2,1-11H3,(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]-1-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-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-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-carboxylic acid has a molecular weight of 841.84 g/mol, XLogP of 10.38, 9 rotatable bonds, 1 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]-1-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-3-carboxylic acid is sourced from PubChem (CID 166730689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).