ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate

C24H21N3O3 — CID 71818966

IUPACethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(Nc3ccccc3)cc12
InChIInChI=1S/C24H21N3O3/c1-3-30-24(29)22-20-15-19(25-18-10-5-4-6-11-18)12-13-21(20)27(26-22)23(28)17-9-7-8-16(2)14-17/h4-15,25H,3H2,1-2H3
InChIKeyPHAHLUBDERYKHR-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.95
Rot. Bonds5

About ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate

ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate (PubChem CID 71818966) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate
PubChem CID71818966
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Nameethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(Nc3ccccc3)cc12
InChIInChI=1S/C24H21N3O3/c1-3-30-24(29)22-20-15-19(25-18-10-5-4-6-11-18)12-13-21(20)27(26-22)23(28)17-9-7-8-16(2)14-17/h4-15,25H,3H2,1-2H3
InChIKeyPHAHLUBDERYKHR-UHFFFAOYSA-N
XLogP4.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(1H-indazole-3-amido)benzoate
CID 9413573
Ethyl 1-benzoylindazole-3-carboxylate
CID 12689316
Ethyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 12689323
Methyl 1-benzoylindazole-3-carboxylate
CID 53357861
Methyl 1-(3-methylbenzoyl)indazole-3-carboxylate
CID 53357862
Propan-2-yl 1-benzoylindazole-3-carboxylate
CID 53357863
2,2,2-Trifluoroethyl 1-benzoylindazole-3-carboxylate
CID 53357864
Ethyl 1-butanoylindazole-3-carboxylate
CID 53357865
Propyl 1-benzoylindazole-3-carboxylate
CID 56659693
Propyl 1-(3-methylbenzoyl)indazole-3-carboxylate
CID 56659694
Propan-2-yl 1-(3-methylbenzoyl)indazole-3-carboxylate
CID 56659695
Propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate
CID 56663153

Frequently Asked Questions

What is the IUPAC name of ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate?
The IUPAC name of ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate (CID 71818966) is ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate.
What is the SMILES notation for ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate?
The canonical SMILES for ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate is CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(Nc3ccccc3)cc12.
What is the InChIKey of ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate?
The InChIKey is PHAHLUBDERYKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-3-30-24(29)22-20-15-19(25-18-10-5-4-6-11-18)12-13-21(20)27(26-22)23(28)17-9-7-8-16(2)14-17/h4-15,25H,3H2,1-2H3.
What are the key properties of ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate?
ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-anilino-1-(3-methylbenzoyl)indazole-3-carboxylate is sourced from PubChem (CID 71818966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).