2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C21H13N3O3 — CID 5306874

IUPAC2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C21H13N3O3/c22-9-13-17(14-10-24-15-7-3-1-5-11(14)15)18-19(27-20(13)23)12-6-2-4-8-16(12)26-21(18)25/h1-8,10,17,24H,23H2
InChIKeyQXQIFLPSSMVVTR-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.49
Rot. Bonds1

About 2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 5306874) has the molecular formula C21H13N3O3 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID5306874
Molecular FormulaC21H13N3O3
Molecular Weight355.35 g/mol
Exact Mass355.10
IUPAC Name2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C21H13N3O3/c22-9-13-17(14-10-24-15-7-3-1-5-11(14)15)18-19(27-20(13)23)12-6-2-4-8-16(12)26-21(18)25/h1-8,10,17,24H,23H2
InChIKeyQXQIFLPSSMVVTR-UHFFFAOYSA-N
XLogP3.49
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 5306874) is 2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1c[nH]c2ccccc12.
What is the InChIKey of 2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is QXQIFLPSSMVVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3/c22-9-13-17(14-10-24-15-7-3-1-5-11(14)15)18-19(27-20(13)23)12-6-2-4-8-16(12)26-21(18)25/h1-8,10,17,24H,23H2.
What are the key properties of 2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 355.35 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1H-indol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 5306874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).