ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate

C30H33F2N5O6S — CID 44519480

IUPACethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(CCN(C)C)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C30H33F2N5O6S/c1-5-43-30(39)37-27-9-7-22(44(40,41)23-16-20(31)15-21(32)17-23)18-25(27)28(35-37)34-29(38)24-8-6-19(10-12-36(2)3)14-26(24)33-11-13-42-4/h6-9,14-18,33H,5,10-13H2,1-4H3,(H,34,35,38)
InChIKeyKKPIQVAEHKGXLT-UHFFFAOYSA-N
MW629.69 g/mol
LogP4.57
Rot. Bonds12

About ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate

ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (PubChem CID 44519480) has the molecular formula C30H33F2N5O6S and a molecular weight of 629.69 g/mol. Its IUPAC name is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
PubChem CID44519480
Molecular FormulaC30H33F2N5O6S
Molecular Weight629.69 g/mol
Exact Mass629.21
IUPAC Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(CCN(C)C)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C30H33F2N5O6S/c1-5-43-30(39)37-27-9-7-22(44(40,41)23-16-20(31)15-21(32)17-23)18-25(27)28(35-37)34-29(38)24-8-6-19(10-12-36(2)3)14-26(24)33-11-13-42-4/h6-9,14-18,33H,5,10-13H2,1-4H3,(H,34,35,38)
InChIKeyKKPIQVAEHKGXLT-UHFFFAOYSA-N
XLogP4.57
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.69
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (CID 44519480) is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The canonical SMILES for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(CCN(C)C)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21.
What is the InChIKey of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The InChIKey is KKPIQVAEHKGXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O6S/c1-5-43-30(39)37-27-9-7-22(44(40,41)23-16-20(31)15-21(32)17-23)18-25(27)28(35-37)34-29(38)24-8-6-19(10-12-36(2)3)14-26(24)33-11-13-42-4/h6-9,14-18,33H,5,10-13H2,1-4H3,(H,34,35,38).
What are the key properties of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 629.69 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 44519480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).