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

C41H41Cl2N7O3 — CID 174110005

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

(3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (PubChem CID 174110005) has the molecular formula C41H41Cl2N7O3 and a molecular weight of 750.73 g/mol. Its IUPAC name is (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
• PubChem CID: 174110005
• Molecular Formula: C41H41Cl2N7O3
• Molecular Weight: 750.73 g/mol
• Exact Mass: 749.26
• IUPAC Name: (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
• SMILES: Cc1noc(-c2ccc3c(c2)c(N2C(=O)c4c(CCCOc5cc(C)c(Cl)c(C)c5)c5cccc(-c6c(C)nn(C)c6C)c5n4C(C)[C@H]2Cl)cn3C)n1
• InChI: InChI=1S/C41H41Cl2N7O3/c1-21-17-28(18-22(2)36(21)42)52-16-10-13-30-29-11-9-12-31(35-23(3)45-48(8)24(35)4)37(29)49-25(5)39(43)50(41(51)38(30)49)34-20-47(7)33-15-14-27(19-32(33)34)40-44-26(6)46-53-40/h9,11-12,14-15,17-20,25,39H,10,13,16H2,1-8H3/t25?,39-/m0/s1
• InChIKey: GPVVZCZFPQKZQO-HNAGTWBMSA-N
• XLogP: 9.58
• TPSA: 96.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.73
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (CID 174110005) is (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one.

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

The canonical SMILES for (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one is Cc1noc(-c2ccc3c(c2)c(N2C(=O)c4c(CCCOc5cc(C)c(Cl)c(C)c5)c5cccc(-c6c(C)nn(C)c6C)c5n4C(C)[C@H]2Cl)cn3C)n1.

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

The InChIKey is GPVVZCZFPQKZQO-HNAGTWBMSA-N. The full InChI is InChI=1S/C41H41Cl2N7O3/c1-21-17-28(18-22(2)36(21)42)52-16-10-13-30-29-11-9-12-31(35-23(3)45-48(8)24(35)4)37(29)49-25(5)39(43)50(41(51)38(30)49)34-20-47(7)33-15-14-27(19-32(33)34)40-44-26(6)46-53-40/h9,11-12,14-15,17-20,25,39H,10,13,16H2,1-8H3/t25?,39-/m0/s1.

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

(3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one has a molecular weight of 750.73 g/mol, XLogP of 9.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 174110005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).