4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid

C24H29N3O4 — CID 14708748

IUPAC4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCC(CC)C(=O)Nc1ccc2cnn(Cc3ccc(C(=O)O)cc3OC)c2c1
InChIInChI=1S/C24H29N3O4/c1-4-6-7-16(5-2)23(28)26-20-11-10-18-14-25-27(21(18)13-20)15-19-9-8-17(24(29)30)12-22(19)31-3/h8-14,16H,4-7,15H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyGXSQGIALLOEXKT-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.95
Rot. Bonds10

About 4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid

4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14708748) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid
PubChem CID14708748
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCC(CC)C(=O)Nc1ccc2cnn(Cc3ccc(C(=O)O)cc3OC)c2c1
InChIInChI=1S/C24H29N3O4/c1-4-6-7-16(5-2)23(28)26-20-11-10-18-14-25-27(21(18)13-20)15-19-9-8-17(24(29)30)12-22(19)31-3/h8-14,16H,4-7,15H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyGXSQGIALLOEXKT-UHFFFAOYSA-N
XLogP4.95
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid (CID 14708748) is 4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid is CCCCC(CC)C(=O)Nc1ccc2cnn(Cc3ccc(C(=O)O)cc3OC)c2c1.
What is the InChIKey of 4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is GXSQGIALLOEXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-6-7-16(5-2)23(28)26-20-11-10-18-14-25-27(21(18)13-20)15-19-9-8-17(24(29)30)12-22(19)31-3/h8-14,16H,4-7,15H2,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid?
4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 423.51 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-ethylhexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14708748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).