6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

C22H16ClN5O2 — CID 3884715

IUPAC6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)cc4)c32)c2ccccc21
InChIInChI=1S/C22H16ClN5O2/c1-2-28-16-6-4-3-5-14(16)22(21(28)29)15(11-24)19(25)30-20-17(22)18(26-27-20)12-7-9-13(23)10-8-12/h3-10H,2,25H2,1H3,(H,26,27)
InChIKeyAKGNOLADRYTUBR-UHFFFAOYSA-N
MW417.86 g/mol
LogP3.47
Rot. Bonds2

About 6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 3884715) has the molecular formula C22H16ClN5O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is 6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID3884715
Molecular FormulaC22H16ClN5O2
Molecular Weight417.86 g/mol
Exact Mass417.10
IUPAC Name6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)cc4)c32)c2ccccc21
InChIInChI=1S/C22H16ClN5O2/c1-2-28-16-6-4-3-5-14(16)22(21(28)29)15(11-24)19(25)30-20-17(22)18(26-27-20)12-7-9-13(23)10-8-12/h3-10H,2,25H2,1H3,(H,26,27)
InChIKeyAKGNOLADRYTUBR-UHFFFAOYSA-N
XLogP3.47
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of 6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 3884715) is 6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for 6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is CCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)cc4)c32)c2ccccc21.
What is the InChIKey of 6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is AKGNOLADRYTUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2/c1-2-28-16-6-4-3-5-14(16)22(21(28)29)15(11-24)19(25)30-20-17(22)18(26-27-20)12-7-9-13(23)10-8-12/h3-10H,2,25H2,1H3,(H,26,27).
What are the key properties of 6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 417.86 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-chlorophenyl)-1'-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 3884715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).