ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

C17H14N4O6 — CID 7124924

IUPACethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H14N4O6/c1-3-26-15(22)13-8(2)27-14(19)11(7-18)17(13)10-6-9(21(24)25)4-5-12(10)20-16(17)23/h4-6H,3,19H2,1-2H3,(H,20,23)/t17-/m0/s1
InChIKeyKNWRSBPCMOZEQH-KRWDZBQOSA-N
MW370.32 g/mol
LogP1.35
Rot. Bonds3

About ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 7124924) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID7124924
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Nameethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H14N4O6/c1-3-26-15(22)13-8(2)27-14(19)11(7-18)17(13)10-6-9(21(24)25)4-5-12(10)20-16(17)23/h4-6H,3,19H2,1-2H3,(H,20,23)/t17-/m0/s1
InChIKeyKNWRSBPCMOZEQH-KRWDZBQOSA-N
XLogP1.35
TPSA157.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate with MolForge

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Related Compounds

ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684196
ethyl 6'-amino-2'-cyano-5'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 23768769
methyl (3R)-6'-amino-5'-cyano-2',5-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684935
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
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1035479
ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 11838705
tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125783
ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263
5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
CID 146162970
ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841243
(3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 41079282

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 7124924) is ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is KNWRSBPCMOZEQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14N4O6/c1-3-26-15(22)13-8(2)27-14(19)11(7-18)17(13)10-6-9(21(24)25)4-5-12(10)20-16(17)23/h4-6H,3,19H2,1-2H3,(H,20,23)/t17-/m0/s1.
What are the key properties of ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 370.32 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 7124924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).