2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone

C24H19N3O3 — CID 71542931

IUPAC2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2nc3ccccc3o2)c1
InChIInChI=1S/C24H19N3O3/c1-29-16-8-6-7-15(13-16)26-22(24-27-20-11-4-5-12-21(20)30-24)23(28)18-14-25-19-10-3-2-9-17(18)19/h2-14,22,25-26H,1H3
InChIKeyKJNJXOKOFHFGOP-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.35
Rot. Bonds6

About 2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone

2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone (PubChem CID 71542931) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone
PubChem CID71542931
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2nc3ccccc3o2)c1
InChIInChI=1S/C24H19N3O3/c1-29-16-8-6-7-15(13-16)26-22(24-27-20-11-4-5-12-21(20)30-24)23(28)18-14-25-19-10-3-2-9-17(18)19/h2-14,22,25-26H,1H3
InChIKeyKJNJXOKOFHFGOP-UHFFFAOYSA-N
XLogP5.35
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone (CID 71542931) is 2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone is COc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2nc3ccccc3o2)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone?
The InChIKey is KJNJXOKOFHFGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-29-16-8-6-7-15(13-16)26-22(24-27-20-11-4-5-12-21(20)30-24)23(28)18-14-25-19-10-3-2-9-17(18)19/h2-14,22,25-26H,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone?
2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone has a molecular weight of 397.43 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone is sourced from PubChem (CID 71542931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).