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

C20H15BrN2O3 — CID 10341549

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=COc3c2ccc2[nH]ccc32)cc(Br)c1OC
InChIInChI=1S/C20H15BrN2O3/c1-24-17-8-11(7-15(21)20(17)25-2)18-12(9-22)10-26-19-13-5-6-23-16(13)4-3-14(18)19/h3-8,10,18,23H,1-2H3
InChIKeyAANXHYPCMZAPKU-UHFFFAOYSA-N
MW411.26 g/mol
LogP4.88
Rot. Bonds3

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

4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile (PubChem CID 10341549) has the molecular formula C20H15BrN2O3 and a molecular weight of 411.26 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile
PubChem CID10341549
Molecular FormulaC20H15BrN2O3
Molecular Weight411.26 g/mol
Exact Mass410.03
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=COc3c2ccc2[nH]ccc32)cc(Br)c1OC
InChIInChI=1S/C20H15BrN2O3/c1-24-17-8-11(7-15(21)20(17)25-2)18-12(9-22)10-26-19-13-5-6-23-16(13)4-3-14(18)19/h3-8,10,18,23H,1-2H3
InChIKeyAANXHYPCMZAPKU-UHFFFAOYSA-N
XLogP4.88
TPSA67.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile (CID 10341549) is 4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile is COc1cc(C2C(C#N)=COc3c2ccc2[nH]ccc32)cc(Br)c1OC.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile?
The InChIKey is AANXHYPCMZAPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3/c1-24-17-8-11(7-15(21)20(17)25-2)18-12(9-22)10-26-19-13-5-6-23-16(13)4-3-14(18)19/h3-8,10,18,23H,1-2H3.
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile?
4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile has a molecular weight of 411.26 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile is sourced from PubChem (CID 10341549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).