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

C42H41Cl2N7O2 — CID 166730872

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

7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methyl-5-pyrimidin-2-ylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (PubChem CID 166730872) has the molecular formula C42H41Cl2N7O2 and a molecular weight of 746.74 g/mol. Its IUPAC name is 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methyl-5-pyrimidin-2-ylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methyl-5-pyrimidin-2-ylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
• PubChem CID: 166730872
• Molecular Formula: C42H41Cl2N7O2
• Molecular Weight: 746.74 g/mol
• Exact Mass: 745.27
• IUPAC Name: 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methyl-5-pyrimidin-2-ylindol-3-yl)-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(-c5ncccn5)cc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C42H41Cl2N7O2/c1-23-18-29(19-24(2)38(23)44)53-17-8-10-30-31-12-13-33(43)37(36-26(4)47-49(7)27(36)5)39(31)51-25(3)21-50(42(52)40(30)51)35-22-48(6)34-14-11-28(20-32(34)35)41-45-15-9-16-46-41/h9,11-16,18-20,22,25H,8,10,17,21H2,1-7H3
• InChIKey: HSZHERUQYTWRJG-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 83.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.74
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methyl-5-pyrimidin-2-ylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (CID 166730872) is 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methyl-5-pyrimidin-2-ylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one.

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

The canonical SMILES for 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methyl-5-pyrimidin-2-ylindol-3-yl)-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(-c5ncccn5)cc24)C3=O)cc(C)c1Cl.

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

The InChIKey is HSZHERUQYTWRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41Cl2N7O2/c1-23-18-29(19-24(2)38(23)44)53-17-8-10-30-31-12-13-33(43)37(36-26(4)47-49(7)27(36)5)39(31)51-25(3)21-50(42(52)40(30)51)35-22-48(6)34-14-11-28(20-32(34)35)41-45-15-9-16-46-41/h9,11-16,18-20,22,25H,8,10,17,21H2,1-7H3.

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

7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methyl-5-pyrimidin-2-ylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one has a molecular weight of 746.74 g/mol, XLogP of 9.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methyl-5-pyrimidin-2-ylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 166730872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).