2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile

C23H14N6O3 — CID 176515782

IUPAC2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)OC(n2[nH]c(=O)c3ccccc3c2=O)=C(C#N)C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H14N6O3/c24-9-15-19(17-11-27-18-8-4-3-5-12(17)18)16(10-25)23(32-20(15)26)29-22(31)14-7-2-1-6-13(14)21(30)28-29/h1-8,11,19,27H,26H2,(H,28,30)
InChIKeyHLFJGNIWANDBIX-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.37
Rot. Bonds2

About 2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile

2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile (PubChem CID 176515782) has the molecular formula C23H14N6O3 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile
PubChem CID176515782
Molecular FormulaC23H14N6O3
Molecular Weight422.40 g/mol
Exact Mass422.11
IUPAC Name2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)OC(n2[nH]c(=O)c3ccccc3c2=O)=C(C#N)C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H14N6O3/c24-9-15-19(17-11-27-18-8-4-3-5-12(17)18)16(10-25)23(32-20(15)26)29-22(31)14-7-2-1-6-13(14)21(30)28-29/h1-8,11,19,27H,26H2,(H,28,30)
InChIKeyHLFJGNIWANDBIX-UHFFFAOYSA-N
XLogP2.37
TPSA153.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(1H-indol-3-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1213891
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
(4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7556269
(4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile
CID 102222726
(4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 25273733
(4S)-2-amino-5-oxo-4-thiophen-3-yl-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 671892
6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 4542579
(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 27518134
3-(2-iodophenyl)-2H-phthalazine-1,4-dione
CID 632478
2-amino-6-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920273
(5R)-5-(1H-indol-3-yl)-1,3-oxazolidine-2,4-dione
CID 125484827
(5S)-5-(1H-indol-3-yl)-1,3-oxazolidine-2,4-dione
CID 125484828

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile (CID 176515782) is 2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile is N#CC1=C(N)OC(n2[nH]c(=O)c3ccccc3c2=O)=C(C#N)C1c1c[nH]c2ccccc12.
What is the InChIKey of 2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile?
The InChIKey is HLFJGNIWANDBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N6O3/c24-9-15-19(17-11-27-18-8-4-3-5-12(17)18)16(10-25)23(32-20(15)26)29-22(31)14-7-2-1-6-13(14)21(30)28-29/h1-8,11,19,27H,26H2,(H,28,30).
What are the key properties of 2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile?
2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile has a molecular weight of 422.40 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1,4-dioxo-3H-phthalazin-2-yl)-4-(1H-indol-3-yl)-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 176515782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).