2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid

C28H37N5O6S — CID 157467389

About 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid

2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid (PubChem CID 157467389) has the molecular formula C28H37N5O6S and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid
• PubChem CID: 157467389
• Molecular Formula: C28H37N5O6S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.25
• IUPAC Name: 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1nn(-c2ccc(C(N)=O)c(Nc3cccc(OCCN(C)C)c3)c2)c2c1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C27H33N5O3.CH4O3S/c1-17-25-23(15-27(2,3)16-24(25)33)32(30-17)19-9-10-21(26(28)34)22(14-19)29-18-7-6-8-20(13-18)35-12-11-31(4)5;1-5(2,3)4/h6-10,13-14,29H,11-12,15-16H2,1-5H3,(H2,28,34);1H3,(H,2,3,4)
• InChIKey: QIJHWQLAYHUHKR-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 156.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid?

The IUPAC name of 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid (CID 157467389) is 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid.

What is the SMILES notation for 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid?

The canonical SMILES for 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid is CS(=O)(=O)O.Cc1nn(-c2ccc(C(N)=O)c(Nc3cccc(OCCN(C)C)c3)c2)c2c1C(=O)CC(C)(C)C2.

What is the InChIKey of 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid?

The InChIKey is QIJHWQLAYHUHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3.CH4O3S/c1-17-25-23(15-27(2,3)16-24(25)33)32(30-17)19-9-10-21(26(28)34)22(14-19)29-18-7-6-8-20(13-18)35-12-11-31(4)5;1-5(2,3)4/h6-10,13-14,29H,11-12,15-16H2,1-5H3,(H2,28,34);1H3,(H,2,3,4).

What are the key properties of 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid?

2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid has a molecular weight of 571.70 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(dimethylamino)ethoxy]anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide;methanesulfonic acid is sourced from PubChem (CID 157467389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).