3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid

C23H20N4O4 — CID 69436221

IUPAC3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid
SMILESCOc1ccc(CNC(=O)Nc2cccc(-c3n[nH]c4ccc(C(=O)O)cc34)c2)cc1
InChIInChI=1S/C23H20N4O4/c1-31-18-8-5-14(6-9-18)13-24-23(30)25-17-4-2-3-15(11-17)21-19-12-16(22(28)29)7-10-20(19)26-27-21/h2-12H,13H2,1H3,(H,26,27)(H,28,29)(H2,24,25,30)
InChIKeyBZNKEKNYVGJARH-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.26
Rot. Bonds6

About 3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid

3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid (PubChem CID 69436221) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid
PubChem CID69436221
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid
SMILESCOc1ccc(CNC(=O)Nc2cccc(-c3n[nH]c4ccc(C(=O)O)cc34)c2)cc1
InChIInChI=1S/C23H20N4O4/c1-31-18-8-5-14(6-9-18)13-24-23(30)25-17-4-2-3-15(11-17)21-19-12-16(22(28)29)7-10-20(19)26-27-21/h2-12H,13H2,1H3,(H,26,27)(H,28,29)(H2,24,25,30)
InChIKeyBZNKEKNYVGJARH-UHFFFAOYSA-N
XLogP4.26
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid?
The IUPAC name of 3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid (CID 69436221) is 3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid is COc1ccc(CNC(=O)Nc2cccc(-c3n[nH]c4ccc(C(=O)O)cc34)c2)cc1.
What is the InChIKey of 3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid?
The InChIKey is BZNKEKNYVGJARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-31-18-8-5-14(6-9-18)13-24-23(30)25-17-4-2-3-15(11-17)21-19-12-16(22(28)29)7-10-20(19)26-27-21/h2-12H,13H2,1H3,(H,26,27)(H,28,29)(H2,24,25,30).
What are the key properties of 3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid?
3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid has a molecular weight of 416.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 69436221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).