ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate

C21H24N4O4 — CID 23475401

IUPACethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2n[nH]c(C(C)(C)C)c2C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C21H24N4O4/c1-6-28-18(26)14-16(22)29-17-13(15(23-24-17)20(2,3)4)21(14)11-9-7-8-10-12(11)25(5)19(21)27/h7-10H,6,22H2,1-5H3,(H,23,24)
InChIKeyXDQIZCCLNGUZDT-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.10
Rot. Bonds2

About ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate

ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (PubChem CID 23475401) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
PubChem CID23475401
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2n[nH]c(C(C)(C)C)c2C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C21H24N4O4/c1-6-28-18(26)14-16(22)29-17-13(15(23-24-17)20(2,3)4)21(14)11-9-7-8-10-12(11)25(5)19(21)27/h7-10H,6,22H2,1-5H3,(H,23,24)
InChIKeyXDQIZCCLNGUZDT-UHFFFAOYSA-N
XLogP2.10
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The IUPAC name of ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (CID 23475401) is ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The canonical SMILES for ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is CCOC(=O)C1=C(N)Oc2n[nH]c(C(C)(C)C)c2C12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The InChIKey is XDQIZCCLNGUZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-6-28-18(26)14-16(22)29-17-13(15(23-24-17)20(2,3)4)21(14)11-9-7-8-10-12(11)25(5)19(21)27/h7-10H,6,22H2,1-5H3,(H,23,24).
What are the key properties of ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is sourced from PubChem (CID 23475401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).