(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile

C15H11N7O3 — CID 135952992

IUPAC(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile
SMILESCc1[nH]nc2c1[C@@]1(C(=O)Nc3ccc([N+](=O)[O-])cc31)C(C#N)=C(N)N2
InChIInChI=1S/C15H11N7O3/c1-6-11-13(21-20-6)19-12(17)9(5-16)15(11)8-4-7(22(24)25)2-3-10(8)18-14(15)23/h2-4H,17H2,1H3,(H,18,23)(H2,19,20,21)/t15-/m0/s1
InChIKeyZOTCUIMTYUFAAP-HNNXBMFYSA-N
MW337.30 g/mol
LogP0.98
Rot. Bonds1

About (3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile

(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile (PubChem CID 135952992) has the molecular formula C15H11N7O3 and a molecular weight of 337.30 g/mol. Its IUPAC name is (3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile.

Molecular Properties

Compound Name(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile
PubChem CID135952992
Molecular FormulaC15H11N7O3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile
SMILESCc1[nH]nc2c1[C@@]1(C(=O)Nc3ccc([N+](=O)[O-])cc31)C(C#N)=C(N)N2
InChIInChI=1S/C15H11N7O3/c1-6-11-13(21-20-6)19-12(17)9(5-16)15(11)8-4-7(22(24)25)2-3-10(8)18-14(15)23/h2-4H,17H2,1H3,(H,18,23)(H2,19,20,21)/t15-/m0/s1
InChIKeyZOTCUIMTYUFAAP-HNNXBMFYSA-N
XLogP0.98
TPSA162.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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 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
6'-amino-3'-methyl-1'-(4-nitrophenyl)-2-oxospiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
CID 135621337
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
(3R)-6'-amino-5-bromo-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1035480
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
6-amino-1',3-dimethyl-2'-oxo-5'-(trifluoromethoxy)spiro[2,7-dihydropyrazolo[3,4-b]pyridine-4,3'-indole]-5-carbonitrile
CID 162669124
6'-amino-3',5-dimethyl-1'-(4-methylphenyl)-2-oxospiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
CID 135621350
ethyl 6'-amino-2'-cyano-5'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 23768769
6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 4266586
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one
CID 70681024

Frequently Asked Questions

What is the IUPAC name of (3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile?
The IUPAC name of (3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile (CID 135952992) is (3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile.
What is the SMILES notation for (3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile?
The canonical SMILES for (3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile is Cc1[nH]nc2c1[C@@]1(C(=O)Nc3ccc([N+](=O)[O-])cc31)C(C#N)=C(N)N2.
What is the InChIKey of (3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile?
The InChIKey is ZOTCUIMTYUFAAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H11N7O3/c1-6-11-13(21-20-6)19-12(17)9(5-16)15(11)8-4-7(22(24)25)2-3-10(8)18-14(15)23/h2-4H,17H2,1H3,(H,18,23)(H2,19,20,21)/t15-/m0/s1.
What are the key properties of (3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile?
(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile has a molecular weight of 337.30 g/mol, XLogP of 0.98, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile is sourced from PubChem (CID 135952992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).