2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid

C25H17ClN4O5 — CID 71613305

IUPAC2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)OCn1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21
InChIInChI=1S/C25H17ClN4O5/c26-17-7-5-15(6-8-17)22-13-27-25(35-22)29-18-9-10-21-16(11-18)12-28-30(21)14-34-24(33)20-4-2-1-3-19(20)23(31)32/h1-13H,14H2,(H,27,29)(H,31,32)
InChIKeyROIHANRVVDMSGC-UHFFFAOYSA-N
MW488.89 g/mol
LogP5.60
Rot. Bonds7

About 2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid

2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid (PubChem CID 71613305) has the molecular formula C25H17ClN4O5 and a molecular weight of 488.89 g/mol. Its IUPAC name is 2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid
PubChem CID71613305
Molecular FormulaC25H17ClN4O5
Molecular Weight488.89 g/mol
Exact Mass488.09
IUPAC Name2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)OCn1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21
InChIInChI=1S/C25H17ClN4O5/c26-17-7-5-15(6-8-17)22-13-27-25(35-22)29-18-9-10-21-16(11-18)12-28-30(21)14-34-24(33)20-4-2-1-3-19(20)23(31)32/h1-13H,14H2,(H,27,29)(H,31,32)
InChIKeyROIHANRVVDMSGC-UHFFFAOYSA-N
XLogP5.60
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid?
The IUPAC name of 2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid (CID 71613305) is 2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)OCn1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21.
What is the InChIKey of 2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid?
The InChIKey is ROIHANRVVDMSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O5/c26-17-7-5-15(6-8-17)22-13-27-25(35-22)29-18-9-10-21-16(11-18)12-28-30(21)14-34-24(33)20-4-2-1-3-19(20)23(31)32/h1-13H,14H2,(H,27,29)(H,31,32).
What are the key properties of 2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid?
2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid has a molecular weight of 488.89 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]amino]indazol-1-yl]methoxycarbonyl]benzoic acid is sourced from PubChem (CID 71613305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).