4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid

C46H45Cl2N5O5 — CID 142748278

About 4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid

4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid (PubChem CID 142748278) has the molecular formula C46H45Cl2N5O5 and a molecular weight of 818.80 g/mol. Its IUPAC name is 4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid
• PubChem CID: 142748278
• Molecular Formula: C46H45Cl2N5O5
• Molecular Weight: 818.80 g/mol
• Exact Mass: 817.28
• IUPAC Name: 4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cc(OCc4ccccc4)cc4c2cc(C(=O)O)n4C)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C46H45Cl2N5O5/c1-25-18-31(19-26(2)42(25)48)57-17-11-14-33-34-15-16-36(47)41(40-28(4)49-51(7)29(40)5)43(34)53-27(3)23-52(45(54)44(33)53)38-21-32(58-24-30-12-9-8-10-13-30)20-37-35(38)22-39(46(55)56)50(37)6/h8-10,12-13,15-16,18-22,27H,11,14,17,23-24H2,1-7H3,(H,55,56)
• InChIKey: KBNBZBJWOZUMSB-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 103.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.80
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	1
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 4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid?

The IUPAC name of 4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid (CID 142748278) is 4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid.

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

The canonical SMILES for 4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cc(OCc4ccccc4)cc4c2cc(C(=O)O)n4C)C3=O)cc(C)c1Cl.

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

The InChIKey is KBNBZBJWOZUMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45Cl2N5O5/c1-25-18-31(19-26(2)42(25)48)57-17-11-14-33-34-15-16-36(47)41(40-28(4)49-51(7)29(40)5)43(34)53-27(3)23-52(45(54)44(33)53)38-21-32(58-24-30-12-9-8-10-13-30)20-37-35(38)22-39(46(55)56)50(37)6/h8-10,12-13,15-16,18-22,27H,11,14,17,23-24H2,1-7H3,(H,55,56).

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

4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 818.80 g/mol, XLogP of 10.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 142748278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).