4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid

C29H42N4O5S — CID 172776176

About 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid

4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid (PubChem CID 172776176) has the molecular formula C29H42N4O5S and a molecular weight of 558.75 g/mol. Its IUPAC name is 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid.

Molecular Properties

• Compound Name: 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid
• PubChem CID: 172776176
• Molecular Formula: C29H42N4O5S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.29
• IUPAC Name: 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid
• SMILES: CCc1ccc(NCC(C)C)cc1.O=S(=O)(O)c1ccc2c(CN3CCOCC3)nn(C3CCCCO3)c2c1
• InChI: InChI=1S/C17H23N3O5S.C12H19N/c21-26(22,23)13-4-5-14-15(12-19-6-9-24-10-7-19)18-20(16(14)11-13)17-3-1-2-8-25-17;1-4-11-5-7-12(8-6-11)13-9-10(2)3/h4-5,11,17H,1-3,6-10,12H2,(H,21,22,23);5-8,10,13H,4,9H2,1-3H3
• InChIKey: NPWUEKOMUGDDBU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid?

The IUPAC name of 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid (CID 172776176) is 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid.

What is the SMILES notation for 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid?

The canonical SMILES for 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid is CCc1ccc(NCC(C)C)cc1.O=S(=O)(O)c1ccc2c(CN3CCOCC3)nn(C3CCCCO3)c2c1.

What is the InChIKey of 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid?

The InChIKey is NPWUEKOMUGDDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S.C12H19N/c21-26(22,23)13-4-5-14-15(12-19-6-9-24-10-7-19)18-20(16(14)11-13)17-3-1-2-8-25-17;1-4-11-5-7-12(8-6-11)13-9-10(2)3/h4-5,11,17H,1-3,6-10,12H2,(H,21,22,23);5-8,10,13H,4,9H2,1-3H3.

What are the key properties of 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid?

4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid has a molecular weight of 558.75 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid is sourced from PubChem (CID 172776176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).