ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

C24H17F3IN3O3 — CID 70882055

IUPACethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(I)c(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C24H17F3IN3O3/c1-2-34-23(33)21-17-9-5-14(12-20(17)30-31-21)13-3-7-16(8-4-13)29-22(32)15-6-10-19(28)18(11-15)24(25,26)27/h3-12H,2H2,1H3,(H,29,32)(H,30,31)
InChIKeyLCTRWOYIOPACQV-UHFFFAOYSA-N
MW579.32 g/mol
LogP6.28
Rot. Bonds5

About ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 70882055) has the molecular formula C24H17F3IN3O3 and a molecular weight of 579.32 g/mol. Its IUPAC name is ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
PubChem CID70882055
Molecular FormulaC24H17F3IN3O3
Molecular Weight579.32 g/mol
Exact Mass579.03
IUPAC Nameethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(I)c(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C24H17F3IN3O3/c1-2-34-23(33)21-17-9-5-14(12-20(17)30-31-21)13-3-7-16(8-4-13)29-22(32)15-6-10-19(28)18(11-15)24(25,26)27/h3-12H,2H2,1H3,(H,29,32)(H,30,31)
InChIKeyLCTRWOYIOPACQV-UHFFFAOYSA-N
XLogP6.28
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.32
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (CID 70882055) is ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(I)c(C(F)(F)F)c4)cc3)ccc12.
What is the InChIKey of ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is LCTRWOYIOPACQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3IN3O3/c1-2-34-23(33)21-17-9-5-14(12-20(17)30-31-21)13-3-7-16(8-4-13)29-22(32)15-6-10-19(28)18(11-15)24(25,26)27/h3-12H,2H2,1H3,(H,29,32)(H,30,31).
What are the key properties of ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 579.32 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 70882055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).