4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile

C21H15BrN2O4 — CID 10274902

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(=O)oc3c2ccc2c3ccn2C)cc(Br)c1OC
InChIInChI=1S/C21H15BrN2O4/c1-24-7-6-12-16(24)5-4-13-18(14(10-23)21(25)28-19(12)13)11-8-15(22)20(27-3)17(9-11)26-2/h4-9H,1-3H3
InChIKeyOQYGUDGMQDZMFT-UHFFFAOYSA-N
MW439.27 g/mol
LogP4.60
Rot. Bonds3

About 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile

4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile (PubChem CID 10274902) has the molecular formula C21H15BrN2O4 and a molecular weight of 439.27 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile
PubChem CID10274902
Molecular FormulaC21H15BrN2O4
Molecular Weight439.27 g/mol
Exact Mass438.02
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(=O)oc3c2ccc2c3ccn2C)cc(Br)c1OC
InChIInChI=1S/C21H15BrN2O4/c1-24-7-6-12-16(24)5-4-13-18(14(10-23)21(25)28-19(12)13)11-8-15(22)20(27-3)17(9-11)26-2/h4-9H,1-3H3
InChIKeyOQYGUDGMQDZMFT-UHFFFAOYSA-N
XLogP4.60
TPSA77.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile (CID 10274902) is 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile is COc1cc(-c2c(C#N)c(=O)oc3c2ccc2c3ccn2C)cc(Br)c1OC.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile?
The InChIKey is OQYGUDGMQDZMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O4/c1-24-7-6-12-16(24)5-4-13-18(14(10-23)21(25)28-19(12)13)11-8-15(22)20(27-3)17(9-11)26-2/h4-9H,1-3H3.
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile?
4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile has a molecular weight of 439.27 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile is sourced from PubChem (CID 10274902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).