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

C27H24N2O4 — CID 134955641

IUPAC4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(c3c[nH]c4ccccc34)OC3=C2C(=O)CC(C)(C)C3)c1O
InChIInChI=1S/C27H24N2O4/c1-27(2)11-20(30)24-22(12-27)33-26(18-14-29-19-9-5-4-7-15(18)19)17(13-28)23(24)16-8-6-10-21(32-3)25(16)31/h4-10,14,23,29,31H,11-12H2,1-3H3
InChIKeyJDKIOYANWXJTKS-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.57
Rot. Bonds3

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

4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 134955641) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID134955641
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(c3c[nH]c4ccccc34)OC3=C2C(=O)CC(C)(C)C3)c1O
InChIInChI=1S/C27H24N2O4/c1-27(2)11-20(30)24-22(12-27)33-26(18-14-29-19-9-5-4-7-15(18)19)17(13-28)23(24)16-8-6-10-21(32-3)25(16)31/h4-10,14,23,29,31H,11-12H2,1-3H3
InChIKeyJDKIOYANWXJTKS-UHFFFAOYSA-N
XLogP5.57
TPSA95.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 134955641) is 4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1cccc(C2C(C#N)=C(c3c[nH]c4ccccc34)OC3=C2C(=O)CC(C)(C)C3)c1O.
What is the InChIKey of 4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is JDKIOYANWXJTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-27(2)11-20(30)24-22(12-27)33-26(18-14-29-19-9-5-4-7-15(18)19)17(13-28)23(24)16-8-6-10-21(32-3)25(16)31/h4-10,14,23,29,31H,11-12H2,1-3H3.
What are the key properties of 4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 440.50 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-methoxyphenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 134955641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).