5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole

C23H26N2O — CID 135771884

IUPAC5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3c[nH]c4ccccc34)nc2c1
InChIInChI=1S/C23H26N2O/c1-22(2,3)14-11-17(23(4,5)6)20-19(12-14)25-21(26-20)16-13-24-18-10-8-7-9-15(16)18/h7-13,24H,1-6H3
InChIKeyNPDNYDMITNVPMT-UHFFFAOYSA-N
MW346.47 g/mol
LogP6.57
Rot. Bonds1

About 5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole

5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole (PubChem CID 135771884) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole
PubChem CID135771884
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3c[nH]c4ccccc34)nc2c1
InChIInChI=1S/C23H26N2O/c1-22(2,3)14-11-17(23(4,5)6)20-19(12-14)25-21(26-20)16-13-24-18-10-8-7-9-15(16)18/h7-13,24H,1-6H3
InChIKeyNPDNYDMITNVPMT-UHFFFAOYSA-N
XLogP6.57
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole?
The IUPAC name of 5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole (CID 135771884) is 5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole?
The canonical SMILES for 5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole is CC(C)(C)c1cc(C(C)(C)C)c2oc(-c3c[nH]c4ccccc34)nc2c1.
What is the InChIKey of 5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole?
The InChIKey is NPDNYDMITNVPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-22(2,3)14-11-17(23(4,5)6)20-19(12-14)25-21(26-20)16-13-24-18-10-8-7-9-15(16)18/h7-13,24H,1-6H3.
What are the key properties of 5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole?
5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole has a molecular weight of 346.47 g/mol, XLogP of 6.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2-(1H-indol-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 135771884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).