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

C31H35F2N5O6S — CID 44519647

IUPACethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(CC(C)N(C)C)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C31H35F2N5O6S/c1-6-44-31(40)38-28-10-8-23(45(41,42)24-16-21(32)15-22(33)17-24)18-26(28)29(36-38)35-30(39)25-9-7-20(13-19(2)37(3)4)14-27(25)34-11-12-43-5/h7-10,14-19,34H,6,11-13H2,1-5H3,(H,35,36,39)
InChIKeyILRPUISUHHUCSE-UHFFFAOYSA-N
MW643.71 g/mol
LogP4.96
Rot. Bonds12

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

ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (PubChem CID 44519647) has the molecular formula C31H35F2N5O6S and a molecular weight of 643.71 g/mol. Its IUPAC name is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
PubChem CID44519647
Molecular FormulaC31H35F2N5O6S
Molecular Weight643.71 g/mol
Exact Mass643.23
IUPAC Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(CC(C)N(C)C)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C31H35F2N5O6S/c1-6-44-31(40)38-28-10-8-23(45(41,42)24-16-21(32)15-22(33)17-24)18-26(28)29(36-38)35-30(39)25-9-7-20(13-19(2)37(3)4)14-27(25)34-11-12-43-5/h7-10,14-19,34H,6,11-13H2,1-5H3,(H,35,36,39)
InChIKeyILRPUISUHHUCSE-UHFFFAOYSA-N
XLogP4.96
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.71
LogP ≤ 54.96
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)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (CID 44519647) is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The canonical SMILES for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(CC(C)N(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)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The InChIKey is ILRPUISUHHUCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O6S/c1-6-44-31(40)38-28-10-8-23(45(41,42)24-16-21(32)15-22(33)17-24)18-26(28)29(36-38)35-30(39)25-9-7-20(13-19(2)37(3)4)14-27(25)34-11-12-43-5/h7-10,14-19,34H,6,11-13H2,1-5H3,(H,35,36,39).
What are the key properties of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 643.71 g/mol, XLogP of 4.96, 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)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 44519647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).