5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine

C22H17N3O — CID 45279281

IUPAC5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine
SMILESCn1ccc2cc(-c3ccc4oc(Nc5ccccc5)nc4c3)ccc21
InChIInChI=1S/C22H17N3O/c1-25-12-11-17-13-15(7-9-20(17)25)16-8-10-21-19(14-16)24-22(26-21)23-18-5-3-2-4-6-18/h2-14H,1H3,(H,23,24)
InChIKeyDGCFWRXRNYMGTP-UHFFFAOYSA-N
MW339.40 g/mol
LogP5.73
Rot. Bonds3

About 5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine

5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine (PubChem CID 45279281) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine
PubChem CID45279281
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine
SMILESCn1ccc2cc(-c3ccc4oc(Nc5ccccc5)nc4c3)ccc21
InChIInChI=1S/C22H17N3O/c1-25-12-11-17-13-15(7-9-20(17)25)16-8-10-21-19(14-16)24-22(26-21)23-18-5-3-2-4-6-18/h2-14H,1H3,(H,23,24)
InChIKeyDGCFWRXRNYMGTP-UHFFFAOYSA-N
XLogP5.73
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.40
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine?
The IUPAC name of 5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine (CID 45279281) is 5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine is Cn1ccc2cc(-c3ccc4oc(Nc5ccccc5)nc4c3)ccc21.
What is the InChIKey of 5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine?
The InChIKey is DGCFWRXRNYMGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O/c1-25-12-11-17-13-15(7-9-20(17)25)16-8-10-21-19(14-16)24-22(26-21)23-18-5-3-2-4-6-18/h2-14H,1H3,(H,23,24).
What are the key properties of 5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine?
5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine has a molecular weight of 339.40 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 45279281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).