2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one

C38H38BrCl2N5O2 — CID 166730587

About 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one

2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (PubChem CID 166730587) has the molecular formula C38H38BrCl2N5O2 and a molecular weight of 747.57 g/mol. Its IUPAC name is 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
• PubChem CID: 166730587
• Molecular Formula: C38H38BrCl2N5O2
• Molecular Weight: 747.57 g/mol
• Exact Mass: 745.16
• IUPAC Name: 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cn(C)c4ccc(Br)cc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C38H38BrCl2N5O2/c1-20-15-26(16-21(2)35(20)41)48-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3
• InChIKey: VTVRZGNSZYQLLE-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 57.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.57
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?

The IUPAC name of 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (CID 166730587) is 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one.

What is the SMILES notation for 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?

The canonical SMILES for 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cn(C)c4ccc(Br)cc24)C3=O)cc(C)c1Cl.

What is the InChIKey of 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?

The InChIKey is VTVRZGNSZYQLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BrCl2N5O2/c1-20-15-26(16-21(2)35(20)41)48-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3.

What are the key properties of 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?

2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one has a molecular weight of 747.57 g/mol, XLogP of 10.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-methylindol-3-yl)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 166730587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).