methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate

C22H17ClN4O3 — CID 11212327

IUPACmethyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIInChI=1S/C22H17ClN4O3/c1-30-22(29)14-6-4-5-13(11-14)21(28)25-20-16-10-9-15(12-19(16)26-27-20)24-18-8-3-2-7-17(18)23/h2-12,24H,1H3,(H2,25,26,27,28)
InChIKeyASRLVJVJRHUEEK-UHFFFAOYSA-N
MW420.86 g/mol
LogP5.00
Rot. Bonds5

About methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate

methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate (PubChem CID 11212327) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate
PubChem CID11212327
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Namemethyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIInChI=1S/C22H17ClN4O3/c1-30-22(29)14-6-4-5-13(11-14)21(28)25-20-16-10-9-15(12-19(16)26-27-20)24-18-8-3-2-7-17(18)23/h2-12,24H,1H3,(H2,25,26,27,28)
InChIKeyASRLVJVJRHUEEK-UHFFFAOYSA-N
XLogP5.00
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate (CID 11212327) is methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1.
What is the InChIKey of methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate?
The InChIKey is ASRLVJVJRHUEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-30-22(29)14-6-4-5-13(11-14)21(28)25-20-16-10-9-15(12-19(16)26-27-20)24-18-8-3-2-7-17(18)23/h2-12,24H,1H3,(H2,25,26,27,28).
What are the key properties of methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate?
methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate has a molecular weight of 420.86 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 11212327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).