2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid

C47H50Cl2N4O5 — CID 169299006

About 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid

2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid (PubChem CID 169299006) has the molecular formula C47H50Cl2N4O5 and a molecular weight of 821.85 g/mol. Its IUPAC name is 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
• PubChem CID: 169299006
• Molecular Formula: C47H50Cl2N4O5
• Molecular Weight: 821.85 g/mol
• Exact Mass: 820.32
• IUPAC Name: 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)cc(OCCN6CCCC6)cc5C)c(Cl)ccc24)[C@H](C)CN(c2cc4cc(C(=O)O)ccc4n2C)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C47H50Cl2N4O5/c1-27-20-34(58-19-17-51-15-7-8-16-51)21-28(2)41(27)42-38(48)13-12-37-36(10-9-18-57-35-22-29(3)43(49)30(4)23-35)45-46(54)52(26-31(5)53(45)44(37)42)40-25-33-24-32(47(55)56)11-14-39(33)50(40)6/h11-14,20-25,31H,7-10,15-19,26H2,1-6H3,(H,55,56)/t31-/m1/s1
• InChIKey: VLPXBNXSLFEOIA-WJOKGBTCSA-N
• XLogP: 10.75
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.85
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The IUPAC name of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid (CID 169299006) is 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid.

What is the SMILES notation for 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The canonical SMILES for 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)cc(OCCN6CCCC6)cc5C)c(Cl)ccc24)[C@H](C)CN(c2cc4cc(C(=O)O)ccc4n2C)C3=O)cc(C)c1Cl.

What is the InChIKey of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The InChIKey is VLPXBNXSLFEOIA-WJOKGBTCSA-N. The full InChI is InChI=1S/C47H50Cl2N4O5/c1-27-20-34(58-19-17-51-15-7-8-16-51)21-28(2)41(27)42-38(48)13-12-37-36(10-9-18-57-35-22-29(3)43(49)30(4)23-35)45-46(54)52(26-31(5)53(45)44(37)42)40-25-33-24-32(47(55)56)11-14-39(33)50(40)6/h11-14,20-25,31H,7-10,15-19,26H2,1-6H3,(H,55,56)/t31-/m1/s1.

What are the key properties of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid has a molecular weight of 821.85 g/mol, XLogP of 10.75, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 169299006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).