4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one

C20H18BrNO4 — CID 10001933

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one
SMILESCOc1cc(C2CC(=O)Oc3c2ccc2c3ccn2C)cc(Br)c1OC
InChIInChI=1S/C20H18BrNO4/c1-22-7-6-13-16(22)5-4-12-14(10-18(23)26-19(12)13)11-8-15(21)20(25-3)17(9-11)24-2/h4-9,14H,10H2,1-3H3
InChIKeyAZNFGTAIURQYKD-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.40
Rot. Bonds3

About 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one

4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one (PubChem CID 10001933) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one
PubChem CID10001933
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one
SMILESCOc1cc(C2CC(=O)Oc3c2ccc2c3ccn2C)cc(Br)c1OC
InChIInChI=1S/C20H18BrNO4/c1-22-7-6-13-16(22)5-4-12-14(10-18(23)26-19(12)13)11-8-15(21)20(25-3)17(9-11)24-2/h4-9,14H,10H2,1-3H3
InChIKeyAZNFGTAIURQYKD-UHFFFAOYSA-N
XLogP4.40
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one (CID 10001933) is 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one is COc1cc(C2CC(=O)Oc3c2ccc2c3ccn2C)cc(Br)c1OC.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one?
The InChIKey is AZNFGTAIURQYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-22-7-6-13-16(22)5-4-12-14(10-18(23)26-19(12)13)11-8-15(21)20(25-3)17(9-11)24-2/h4-9,14H,10H2,1-3H3.
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one?
4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one has a molecular weight of 416.27 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-3,4-dihydropyrano[2,3-e]indol-2-one is sourced from PubChem (CID 10001933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).