(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one

C45H49Cl2N9O2 — CID 145363706

About (4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one

(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (PubChem CID 145363706) has the molecular formula C45H49Cl2N9O2 and a molecular weight of 818.85 g/mol. Its IUPAC name is (4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-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: (4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
• PubChem CID: 145363706
• Molecular Formula: C45H49Cl2N9O2
• Molecular Weight: 818.85 g/mol
• Exact Mass: 817.34
• IUPAC Name: (4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-5-yl)indol-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@H](C)CN(c2cn(CCN4CCCC4)c4ccc(-c5ncn[nH]5)cc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C45H49Cl2N9O2/c1-26-20-32(21-27(2)41(26)47)58-19-9-10-33-34-12-13-36(46)40(39-29(4)51-52(6)30(39)5)42(34)56-28(3)23-55(45(57)43(33)56)38-24-54(18-17-53-15-7-8-16-53)37-14-11-31(22-35(37)38)44-48-25-49-50-44/h11-14,20-22,24-25,28H,7-10,15-19,23H2,1-6H3,(H,48,49,50)/t28-/m1/s1
• InChIKey: OVDVWTGNVBIWEI-MUUNZHRXSA-N
• XLogP: 9.65
• TPSA: 102.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.85
LogP ≤ 5	9.65
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 (4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-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 (4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-5-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (CID 145363706) is (4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-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 (4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-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 (4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-5-yl)indol-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@H](C)CN(c2cn(CCN4CCCC4)c4ccc(-c5ncn[nH]5)cc24)C3=O)cc(C)c1Cl.

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

The InChIKey is OVDVWTGNVBIWEI-MUUNZHRXSA-N. The full InChI is InChI=1S/C45H49Cl2N9O2/c1-26-20-32(21-27(2)41(26)47)58-19-9-10-33-34-12-13-36(46)40(39-29(4)51-52(6)30(39)5)42(34)56-28(3)23-55(45(57)43(33)56)38-24-54(18-17-53-15-7-8-16-53)37-14-11-31(22-35(37)38)44-48-25-49-50-44/h11-14,20-22,24-25,28H,7-10,15-19,23H2,1-6H3,(H,48,49,50)/t28-/m1/s1.

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

(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-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 818.85 g/mol, XLogP of 9.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-5-(1H-1,2,4-triazol-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 145363706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).