2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C20H19N3O2 — CID 2737732

IUPAC2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1c[nH]c2ccccc12
InChIInChI=1S/C20H19N3O2/c1-20(2)7-15(24)18-16(8-20)25-19(22)12(9-21)17(18)13-10-23-14-6-4-3-5-11(13)14/h3-6,10,17,23H,7-8,22H2,1-2H3
InChIKeyOQTNBNUQCHYJGH-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.62
Rot. Bonds1

About 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2737732) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2737732
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1c[nH]c2ccccc12
InChIInChI=1S/C20H19N3O2/c1-20(2)7-15(24)18-16(8-20)25-19(22)12(9-21)17(18)13-10-23-14-6-4-3-5-11(13)14/h3-6,10,17,23H,7-8,22H2,1-2H3
InChIKeyOQTNBNUQCHYJGH-UHFFFAOYSA-N
XLogP3.62
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2737732) is 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1c[nH]c2ccccc12.
What is the InChIKey of 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is OQTNBNUQCHYJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-20(2)7-15(24)18-16(8-20)25-19(22)12(9-21)17(18)13-10-23-14-6-4-3-5-11(13)14/h3-6,10,17,23H,7-8,22H2,1-2H3.
What are the key properties of 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 333.39 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2737732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).