3-[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]-N-hydroxy-1-methylindole-5-carboxamide

C39H40Cl2N6O4 — CID 166730538

About 3-[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]-N-hydroxy-1-methylindole-5-carboxamide

3-[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]-N-hydroxy-1-methylindole-5-carboxamide (PubChem CID 166730538) has the molecular formula C39H40Cl2N6O4 and a molecular weight of 727.69 g/mol. Its IUPAC name is 3-[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]-N-hydroxy-1-methylindole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[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]-N-hydroxy-1-methylindole-5-carboxamide
• PubChem CID: 166730538
• Molecular Formula: C39H40Cl2N6O4
• Molecular Weight: 727.69 g/mol
• Exact Mass: 726.25
• IUPAC Name: 3-[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]-N-hydroxy-1-methylindole-5-carboxamide
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cn(C)c4ccc(C(=O)NO)cc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C39H40Cl2N6O4/c1-20-15-26(16-21(2)35(20)41)51-14-8-9-27-28-11-12-30(40)34(33-23(4)42-45(7)24(33)5)36(28)47-22(3)18-46(39(49)37(27)47)32-19-44(6)31-13-10-25(17-29(31)32)38(48)43-50/h10-13,15-17,19,22,50H,8-9,14,18H2,1-7H3,(H,43,48)
• InChIKey: WNWWKUOCXSPVFN-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 106.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.69
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[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]-N-hydroxy-1-methylindole-5-carboxamide?

The IUPAC name of 3-[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]-N-hydroxy-1-methylindole-5-carboxamide (CID 166730538) is 3-[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]-N-hydroxy-1-methylindole-5-carboxamide.

What is the SMILES notation for 3-[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]-N-hydroxy-1-methylindole-5-carboxamide?

The canonical SMILES for 3-[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]-N-hydroxy-1-methylindole-5-carboxamide is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cn(C)c4ccc(C(=O)NO)cc24)C3=O)cc(C)c1Cl.

What is the InChIKey of 3-[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]-N-hydroxy-1-methylindole-5-carboxamide?

The InChIKey is WNWWKUOCXSPVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2N6O4/c1-20-15-26(16-21(2)35(20)41)51-14-8-9-27-28-11-12-30(40)34(33-23(4)42-45(7)24(33)5)36(28)47-22(3)18-46(39(49)37(27)47)32-19-44(6)31-13-10-25(17-29(31)32)38(48)43-50/h10-13,15-17,19,22,50H,8-9,14,18H2,1-7H3,(H,43,48).

What are the key properties of 3-[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]-N-hydroxy-1-methylindole-5-carboxamide?

3-[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]-N-hydroxy-1-methylindole-5-carboxamide has a molecular weight of 727.69 g/mol, XLogP of 8.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-N-hydroxy-1-methylindole-5-carboxamide is sourced from PubChem (CID 166730538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).