2-(1H-indol-3-ylmethyl)-1,3-benzoxazole

C16H12N2O — CID 3058282

IUPAC2-(1H-indol-3-ylmethyl)-1,3-benzoxazole
SMILESc1ccc2oc(Cc3c[nH]c4ccccc34)nc2c1
InChIInChI=1S/C16H12N2O/c1-2-6-13-12(5-1)11(10-17-13)9-16-18-14-7-3-4-8-15(14)19-16/h1-8,10,17H,9H2
InChIKeyASFPQWRPGFADLI-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.90
Rot. Bonds2

About 2-(1H-indol-3-ylmethyl)-1,3-benzoxazole

2-(1H-indol-3-ylmethyl)-1,3-benzoxazole (PubChem CID 3058282) has the molecular formula C16H12N2O and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-1,3-benzoxazole
PubChem CID3058282
Molecular FormulaC16H12N2O
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Name2-(1H-indol-3-ylmethyl)-1,3-benzoxazole
SMILESc1ccc2oc(Cc3c[nH]c4ccccc34)nc2c1
InChIInChI=1S/C16H12N2O/c1-2-6-13-12(5-1)11(10-17-13)9-16-18-14-7-3-4-8-15(14)19-16/h1-8,10,17H,9H2
InChIKeyASFPQWRPGFADLI-UHFFFAOYSA-N
XLogP3.90
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-1,3-benzoxazole (CID 3058282) is 2-(1H-indol-3-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-1,3-benzoxazole is c1ccc2oc(Cc3c[nH]c4ccccc34)nc2c1.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-1,3-benzoxazole?
The InChIKey is ASFPQWRPGFADLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-2-6-13-12(5-1)11(10-17-13)9-16-18-14-7-3-4-8-15(14)19-16/h1-8,10,17H,9H2.
What are the key properties of 2-(1H-indol-3-ylmethyl)-1,3-benzoxazole?
2-(1H-indol-3-ylmethyl)-1,3-benzoxazole has a molecular weight of 248.29 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 3058282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).