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

C38H37Cl2N5O4 — CID 166730396

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

3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid (PubChem CID 166730396) has the molecular formula C38H37Cl2N5O4 and a molecular weight of 698.65 g/mol. Its IUPAC name is 3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid
• PubChem CID: 166730396
• Molecular Formula: C38H37Cl2N5O4
• Molecular Weight: 698.65 g/mol
• Exact Mass: 697.22
• IUPAC Name: 3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)n[nH]c5C)c(Cl)ccc24)C(C)CN(c2cn(C)c4cc(C(=O)O)ccc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C38H37Cl2N5O4/c1-19-14-25(15-20(2)34(19)40)49-13-7-8-26-27-11-12-29(39)33(32-22(4)41-42-23(32)5)35(27)45-21(3)17-44(37(46)36(26)45)31-18-43(6)30-16-24(38(47)48)9-10-28(30)31/h9-12,14-16,18,21H,7-8,13,17H2,1-6H3,(H,41,42)(H,47,48)
• InChIKey: KXRSGBMPPUKSBV-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 105.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.65
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid (CID 166730396) is 3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid.

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

The canonical SMILES for 3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)n[nH]c5C)c(Cl)ccc24)C(C)CN(c2cn(C)c4cc(C(=O)O)ccc24)C3=O)cc(C)c1Cl.

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

The InChIKey is KXRSGBMPPUKSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N5O4/c1-19-14-25(15-20(2)34(19)40)49-13-7-8-26-27-11-12-29(39)33(32-22(4)41-42-23(32)5)35(27)45-21(3)17-44(37(46)36(26)45)31-18-43(6)30-16-24(38(47)48)9-10-28(30)31/h9-12,14-16,18,21H,7-8,13,17H2,1-6H3,(H,41,42)(H,47,48).

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

3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid has a molecular weight of 698.65 g/mol, XLogP of 8.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 166730396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).