ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate

C17H12ClF3N4O4 — CID 102105067

IUPACethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2n[nH]c(C(F)(F)F)c2C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H12ClF3N4O4/c1-2-28-14(26)10-12(22)29-13-9(11(24-25-13)17(19,20)21)16(10)7-5-6(18)3-4-8(7)23-15(16)27/h3-5H,2,22H2,1H3,(H,23,27)(H,24,25)
InChIKeyMVBFRDQPBOQZDD-UHFFFAOYSA-N
MW428.75 g/mol
LogP2.45
Rot. Bonds2

About ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate

ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate (PubChem CID 102105067) has the molecular formula C17H12ClF3N4O4 and a molecular weight of 428.75 g/mol. Its IUPAC name is ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate.

Molecular Properties

Compound Nameethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate
PubChem CID102105067
Molecular FormulaC17H12ClF3N4O4
Molecular Weight428.75 g/mol
Exact Mass428.05
IUPAC Nameethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2n[nH]c(C(F)(F)F)c2C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H12ClF3N4O4/c1-2-28-14(26)10-12(22)29-13-9(11(24-25-13)17(19,20)21)16(10)7-5-6(18)3-4-8(7)23-15(16)27/h3-5H,2,22H2,1H3,(H,23,27)(H,24,25)
InChIKeyMVBFRDQPBOQZDD-UHFFFAOYSA-N
XLogP2.45
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.75
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate?
The IUPAC name of ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate (CID 102105067) is ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate.
What is the SMILES notation for ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate?
The canonical SMILES for ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate is CCOC(=O)C1=C(N)Oc2n[nH]c(C(F)(F)F)c2C12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate?
The InChIKey is MVBFRDQPBOQZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O4/c1-2-28-14(26)10-12(22)29-13-9(11(24-25-13)17(19,20)21)16(10)7-5-6(18)3-4-8(7)23-15(16)27/h3-5H,2,22H2,1H3,(H,23,27)(H,24,25).
What are the key properties of ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate?
ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate has a molecular weight of 428.75 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate is sourced from PubChem (CID 102105067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).