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

C21H23N3O5 — CID 14708754

IUPAC4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCOC(=O)Nc1ccc2cn(Cc3ccc(C(=O)O)cc3OC)nc2c1
InChIInChI=1S/C21H23N3O5/c1-3-4-9-29-21(27)22-17-8-7-15-12-24(23-18(15)11-17)13-16-6-5-14(20(25)26)10-19(16)28-2/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyQATCPJXGQBXIRS-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.14
Rot. Bonds8

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

4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14708754) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid
PubChem CID14708754
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCOC(=O)Nc1ccc2cn(Cc3ccc(C(=O)O)cc3OC)nc2c1
InChIInChI=1S/C21H23N3O5/c1-3-4-9-29-21(27)22-17-8-7-15-12-24(23-18(15)11-17)13-16-6-5-14(20(25)26)10-19(16)28-2/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyQATCPJXGQBXIRS-UHFFFAOYSA-N
XLogP4.14
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid (CID 14708754) is 4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid is CCCCOC(=O)Nc1ccc2cn(Cc3ccc(C(=O)O)cc3OC)nc2c1.
What is the InChIKey of 4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is QATCPJXGQBXIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-3-4-9-29-21(27)22-17-8-7-15-12-24(23-18(15)11-17)13-16-6-5-14(20(25)26)10-19(16)28-2/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid?
4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 397.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(butoxycarbonylamino)indazol-2-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14708754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).