ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate

C18H14N6O6 — CID 40983763

IUPACethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate
SMILESCCOC(=O)Cc1[nH]nc2c1[C@]1(C(=O)Nc3ccc([N+](=O)[O-])cc31)C(C#N)=C(N)O2
InChIInChI=1S/C18H14N6O6/c1-2-29-13(25)6-12-14-16(23-22-12)30-15(20)10(7-19)18(14)9-5-8(24(27)28)3-4-11(9)21-17(18)26/h3-5H,2,6,20H2,1H3,(H,21,26)(H,22,23)/t18-/m1/s1
InChIKeyHPBKCHCFAOUACO-GOSISDBHSA-N
MW410.35 g/mol
LogP0.75
Rot. Bonds4

About ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate

ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate (PubChem CID 40983763) has the molecular formula C18H14N6O6 and a molecular weight of 410.35 g/mol. Its IUPAC name is ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate
PubChem CID40983763
Molecular FormulaC18H14N6O6
Molecular Weight410.35 g/mol
Exact Mass410.10
IUPAC Nameethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate
SMILESCCOC(=O)Cc1[nH]nc2c1[C@]1(C(=O)Nc3ccc([N+](=O)[O-])cc31)C(C#N)=C(N)O2
InChIInChI=1S/C18H14N6O6/c1-2-29-13(25)6-12-14-16(23-22-12)30-15(20)10(7-19)18(14)9-5-8(24(27)28)3-4-11(9)21-17(18)26/h3-5H,2,6,20H2,1H3,(H,21,26)(H,22,23)/t18-/m1/s1
InChIKeyHPBKCHCFAOUACO-GOSISDBHSA-N
XLogP0.75
TPSA186.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate with MolForge

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Related Compounds

(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
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-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate
CID 102498737
ethyl 6'-amino-2'-cyano-5'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 23768769
(3R)-6'-amino-5-bromo-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1035480
(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile
CID 135952992
6'-amino-2-oxo-3'-(phenylsulfanylmethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 2961995
(3R)-6'-amino-5-chloro-3'-(4-methylphenyl)-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1006141
6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 4266586
ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684196
(3S)-6'-amino-2-oxo-3'-phenylspiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1036077
methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate
CID 1397928

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate?
The IUPAC name of 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) is ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate is CCOC(=O)Cc1[nH]nc2c1[C@]1(C(=O)Nc3ccc([N+](=O)[O-])cc31)C(C#N)=C(N)O2.
What is the InChIKey of ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate?
The InChIKey is HPBKCHCFAOUACO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H14N6O6/c1-2-29-13(25)6-12-14-16(23-22-12)30-15(20)10(7-19)18(14)9-5-8(24(27)28)3-4-11(9)21-17(18)26/h3-5H,2,6,20H2,1H3,(H,21,26)(H,22,23)/t18-/m1/s1.
What are the key properties of ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate?
ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate has a molecular weight of 410.35 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate is sourced from PubChem (CID 40983763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).