1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid

C45H43BrCl2N6O4 — CID 166730935

About 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid

1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid (PubChem CID 166730935) has the molecular formula C45H43BrCl2N6O4 and a molecular weight of 882.69 g/mol. Its IUPAC name is 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid
• PubChem CID: 166730935
• Molecular Formula: C45H43BrCl2N6O4
• Molecular Weight: 882.69 g/mol
• Exact Mass: 880.19
• IUPAC Name: 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid
• SMILES: Cc1cc(N2CC(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)n2Cc1cccc(Br)n1
• InChI: InChI=1S/C45H43BrCl2N6O4/c1-23-16-29-20-36(45(56)57)52(22-30-10-8-12-37(46)49-30)41(29)35(17-23)53-21-26(4)54-42-33(13-14-34(47)39(42)38-27(5)50-51(7)28(38)6)32(43(54)44(53)55)11-9-15-58-31-18-24(2)40(48)25(3)19-31/h8,10,12-14,16-20,26H,9,11,15,21-22H2,1-7H3,(H,56,57)
• InChIKey: YBBVUJJIWDSHRL-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 107.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.69
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid?

The IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid (CID 166730935) is 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid.

What is the SMILES notation for 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid?

The canonical SMILES for 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid is Cc1cc(N2CC(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)n2Cc1cccc(Br)n1.

What is the InChIKey of 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid?

The InChIKey is YBBVUJJIWDSHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43BrCl2N6O4/c1-23-16-29-20-36(45(56)57)52(22-30-10-8-12-37(46)49-30)41(29)35(17-23)53-21-26(4)54-42-33(13-14-34(47)39(42)38-27(5)50-51(7)28(38)6)32(43(54)44(53)55)11-9-15-58-31-18-24(2)40(48)25(3)19-31/h8,10,12-14,16-20,26H,9,11,15,21-22H2,1-7H3,(H,56,57).

What are the key properties of 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid?

1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid has a molecular weight of 882.69 g/mol, XLogP of 10.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-bromo-2-pyridinyl)methyl]-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-methylindole-2-carboxylic acid is sourced from PubChem (CID 166730935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).