methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate

C20H17N3O3 — CID 167841271

IUPACmethyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CNc3ccc4[nH]ncc4c3)o2)cc1
InChIInChI=1S/C20H17N3O3/c1-25-20(24)14-4-2-13(3-5-14)19-9-7-17(26-19)12-21-16-6-8-18-15(10-16)11-22-23-18/h2-11,21H,12H2,1H3,(H,22,23)
InChIKeyWOFMVLACHLSFBM-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate

methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate (PubChem CID 167841271) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate
PubChem CID167841271
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namemethyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CNc3ccc4[nH]ncc4c3)o2)cc1
InChIInChI=1S/C20H17N3O3/c1-25-20(24)14-4-2-13(3-5-14)19-9-7-17(26-19)12-21-16-6-8-18-15(10-16)11-22-23-18/h2-11,21H,12H2,1H3,(H,22,23)
InChIKeyWOFMVLACHLSFBM-UHFFFAOYSA-N
XLogP4.22
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate (CID 167841271) is methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(CNc3ccc4[nH]ncc4c3)o2)cc1.
What is the InChIKey of methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate?
The InChIKey is WOFMVLACHLSFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-25-20(24)14-4-2-13(3-5-14)19-9-7-17(26-19)12-21-16-6-8-18-15(10-16)11-22-23-18/h2-11,21H,12H2,1H3,(H,22,23).
What are the key properties of methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate?
methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate has a molecular weight of 347.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(1H-indazol-5-ylamino)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 167841271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).