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

C23H23N3O2 — CID 137346271

IUPAC2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESC=CCn1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21
InChIInChI=1S/C23H23N3O2/c1-4-9-26-13-16(14-7-5-6-8-17(14)26)20-15(12-24)22(25)28-19-11-23(2,3)10-18(27)21(19)20/h4-8,13,20H,1,9-11,25H2,2-3H3
InChIKeyWGOMWURNQVJNNM-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.28
Rot. Bonds3

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

2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 137346271) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID137346271
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESC=CCn1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21
InChIInChI=1S/C23H23N3O2/c1-4-9-26-13-16(14-7-5-6-8-17(14)26)20-15(12-24)22(25)28-19-11-23(2,3)10-18(27)21(19)20/h4-8,13,20H,1,9-11,25H2,2-3H3
InChIKeyWGOMWURNQVJNNM-UHFFFAOYSA-N
XLogP4.28
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile (CID 137346271) is 2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile is C=CCn1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21.
What is the InChIKey of 2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is WGOMWURNQVJNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-4-9-26-13-16(14-7-5-6-8-17(14)26)20-15(12-24)22(25)28-19-11-23(2,3)10-18(27)21(19)20/h4-8,13,20H,1,9-11,25H2,2-3H3.
What are the key properties of 2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 373.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-5-oxo-4-(1-prop-2-enylindol-3-yl)-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 137346271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).