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

C20H21N3O3 — CID 71818544

IUPACethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(N(C)C)cc12
InChIInChI=1S/C20H21N3O3/c1-5-26-20(25)18-16-12-15(22(3)4)9-10-17(16)23(21-18)19(24)14-8-6-7-13(2)11-14/h6-12H,5H2,1-4H3
InChIKeyKOYFESPSHKRNFT-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.28
Rot. Bonds4

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

ethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate (PubChem CID 71818544) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate
PubChem CID71818544
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nameethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(N(C)C)cc12
InChIInChI=1S/C20H21N3O3/c1-5-26-20(25)18-16-12-15(22(3)4)9-10-17(16)23(21-18)19(24)14-8-6-7-13(2)11-14/h6-12H,5H2,1-4H3
InChIKeyKOYFESPSHKRNFT-UHFFFAOYSA-N
XLogP3.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate (CID 71818544) is ethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate is CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(N(C)C)cc12.
What is the InChIKey of ethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate?
The InChIKey is KOYFESPSHKRNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-5-26-20(25)18-16-12-15(22(3)4)9-10-17(16)23(21-18)19(24)14-8-6-7-13(2)11-14/h6-12H,5H2,1-4H3.
What are the key properties of ethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate?
ethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate is sourced from PubChem (CID 71818544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).