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

C17H12ClN5O4 — CID 102498737

IUPACethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1C1(C(=O)Nc3ccc(Cl)cc31)C(C#N)=C(N)O2
InChIInChI=1S/C17H12ClN5O4/c1-2-26-15(24)12-11-14(23-22-12)27-13(20)9(6-19)17(11)8-5-7(18)3-4-10(8)21-16(17)25/h3-5H,2,20H2,1H3,(H,21,25)(H,22,23)
InChIKeyLAVWFCHGYWHBQA-UHFFFAOYSA-N
MW385.77 g/mol
LogP1.56
Rot. Bonds2

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

ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate (PubChem CID 102498737) has the molecular formula C17H12ClN5O4 and a molecular weight of 385.77 g/mol. Its IUPAC name is ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate
PubChem CID102498737
Molecular FormulaC17H12ClN5O4
Molecular Weight385.77 g/mol
Exact Mass385.06
IUPAC Nameethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1C1(C(=O)Nc3ccc(Cl)cc31)C(C#N)=C(N)O2
InChIInChI=1S/C17H12ClN5O4/c1-2-26-15(24)12-11-14(23-22-12)27-13(20)9(6-19)17(11)8-5-7(18)3-4-10(8)21-16(17)25/h3-5H,2,20H2,1H3,(H,21,25)(H,22,23)
InChIKeyLAVWFCHGYWHBQA-UHFFFAOYSA-N
XLogP1.56
TPSA143.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate with MolForge

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Related Compounds

(3R)-6'-amino-5-chloro-3'-(4-methylphenyl)-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1006141
ethyl 6'-amino-5-chloro-2-oxo-3'-(trifluoromethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate
CID 102105067
ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate
CID 40983763
(3R)-6'-amino-5-bromo-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1035480
7'-amino-5-chloro-2,2',4'-trioxospiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
CID 71733071
ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684196
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 11838705
6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 4266586
dimethyl 6'-amino-5-methoxy-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3',5'-dicarboxylate
CID 122385392
ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263

Frequently Asked Questions

What is the IUPAC name of ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate?
The IUPAC name of ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate (CID 102498737) is ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate.
What is the SMILES notation for ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate?
The canonical SMILES for ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate is CCOC(=O)c1[nH]nc2c1C1(C(=O)Nc3ccc(Cl)cc31)C(C#N)=C(N)O2.
What is the InChIKey of ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate?
The InChIKey is LAVWFCHGYWHBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O4/c1-2-26-15(24)12-11-14(23-22-12)27-13(20)9(6-19)17(11)8-5-7(18)3-4-10(8)21-16(17)25/h3-5H,2,20H2,1H3,(H,21,25)(H,22,23).
What are the key properties of ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate?
ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate has a molecular weight of 385.77 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate is sourced from PubChem (CID 102498737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).