2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole

C24H20N2O4 — CID 164623302

IUPAC2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole
SMILESCOc1cc(-c2cccc3nc(-c4ccc5cc[nH]c5c4)oc23)cc(OC)c1OC
InChIInChI=1S/C24H20N2O4/c1-27-20-12-16(13-21(28-2)23(20)29-3)17-5-4-6-18-22(17)30-24(26-18)15-8-7-14-9-10-25-19(14)11-15/h4-13,25H,1-3H3
InChIKeyGMYRGAIFEGZPLY-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.67
Rot. Bonds5

About 2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole

2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole (PubChem CID 164623302) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole
PubChem CID164623302
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole
SMILESCOc1cc(-c2cccc3nc(-c4ccc5cc[nH]c5c4)oc23)cc(OC)c1OC
InChIInChI=1S/C24H20N2O4/c1-27-20-12-16(13-21(28-2)23(20)29-3)17-5-4-6-18-22(17)30-24(26-18)15-8-7-14-9-10-25-19(14)11-15/h4-13,25H,1-3H3
InChIKeyGMYRGAIFEGZPLY-UHFFFAOYSA-N
XLogP5.67
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole (CID 164623302) is 2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole is COc1cc(-c2cccc3nc(-c4ccc5cc[nH]c5c4)oc23)cc(OC)c1OC.
What is the InChIKey of 2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole?
The InChIKey is GMYRGAIFEGZPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-27-20-12-16(13-21(28-2)23(20)29-3)17-5-4-6-18-22(17)30-24(26-18)15-8-7-14-9-10-25-19(14)11-15/h4-13,25H,1-3H3.
What are the key properties of 2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole?
2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole has a molecular weight of 400.43 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-6-yl)-7-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole is sourced from PubChem (CID 164623302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).