6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

C22H15N5O3 — CID 6737950

IUPAC6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCc1[nH]nc2c1C1(C(=O)N(C(=O)c3ccccc3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C22H15N5O3/c1-12-17-19(26-25-12)30-18(24)15(11-23)22(17)14-9-5-6-10-16(14)27(21(22)29)20(28)13-7-3-2-4-8-13/h2-10H,24H2,1H3,(H,25,26)
InChIKeyNLDDFSMENVFGGF-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.28
Rot. Bonds1

About 6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 6737950) has the molecular formula C22H15N5O3 and a molecular weight of 397.39 g/mol. Its IUPAC name is 6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID6737950
Molecular FormulaC22H15N5O3
Molecular Weight397.39 g/mol
Exact Mass397.12
IUPAC Name6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCc1[nH]nc2c1C1(C(=O)N(C(=O)c3ccccc3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C22H15N5O3/c1-12-17-19(26-25-12)30-18(24)15(11-23)22(17)14-9-5-6-10-16(14)27(21(22)29)20(28)13-7-3-2-4-8-13/h2-10H,24H2,1H3,(H,25,26)
InChIKeyNLDDFSMENVFGGF-UHFFFAOYSA-N
XLogP2.28
TPSA125.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of 6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 6737950) is 6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for 6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for 6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is Cc1[nH]nc2c1C1(C(=O)N(C(=O)c3ccccc3)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is NLDDFSMENVFGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O3/c1-12-17-19(26-25-12)30-18(24)15(11-23)22(17)14-9-5-6-10-16(14)27(21(22)29)20(28)13-7-3-2-4-8-13/h2-10H,24H2,1H3,(H,25,26).
What are the key properties of 6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 397.39 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 6737950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).