4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline

C28H31N3O3 — CID 89344833

IUPAC4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline
SMILESCc1nc(-c2c(-c3ccc(N)cc3)n(C3CCC3)c3cc(OC4CCOCC4)ccc23)oc1C
InChIInChI=1S/C28H31N3O3/c1-17-18(2)33-28(30-17)26-24-11-10-23(34-22-12-14-32-15-13-22)16-25(24)31(21-4-3-5-21)27(26)19-6-8-20(29)9-7-19/h6-11,16,21-22H,3-5,12-15,29H2,1-2H3
InChIKeyLLVYRYKNMFLNBE-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.45
Rot. Bonds5

About 4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline

4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline (PubChem CID 89344833) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline.

Molecular Properties

Compound Name4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline
PubChem CID89344833
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline
SMILESCc1nc(-c2c(-c3ccc(N)cc3)n(C3CCC3)c3cc(OC4CCOCC4)ccc23)oc1C
InChIInChI=1S/C28H31N3O3/c1-17-18(2)33-28(30-17)26-24-11-10-23(34-22-12-14-32-15-13-22)16-25(24)31(21-4-3-5-21)27(26)19-6-8-20(29)9-7-19/h6-11,16,21-22H,3-5,12-15,29H2,1-2H3
InChIKeyLLVYRYKNMFLNBE-UHFFFAOYSA-N
XLogP6.45
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline?
The IUPAC name of 4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline (CID 89344833) is 4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline.
What is the SMILES notation for 4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline?
The canonical SMILES for 4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline is Cc1nc(-c2c(-c3ccc(N)cc3)n(C3CCC3)c3cc(OC4CCOCC4)ccc23)oc1C.
What is the InChIKey of 4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline?
The InChIKey is LLVYRYKNMFLNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-17-18(2)33-28(30-17)26-24-11-10-23(34-22-12-14-32-15-13-22)16-25(24)31(21-4-3-5-21)27(26)19-6-8-20(29)9-7-19/h6-11,16,21-22H,3-5,12-15,29H2,1-2H3.
What are the key properties of 4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline?
4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline has a molecular weight of 457.57 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline is sourced from PubChem (CID 89344833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).