9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide

C28H27N3O3 — CID 77461280

IUPAC9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H27N3O3/c1-16-25(17(2)34-30-16)19-12-22(27(29)32)26-21-11-10-20(28(3,4)33)14-23(21)31(24(26)13-19)15-18-8-6-5-7-9-18/h5-14,33H,15H2,1-4H3,(H2,29,32)
InChIKeyCPMHHQADTDWUSX-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.44
Rot. Bonds5

About 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide

9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide (PubChem CID 77461280) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide.

Molecular Properties

Compound Name9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide
PubChem CID77461280
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H27N3O3/c1-16-25(17(2)34-30-16)19-12-22(27(29)32)26-21-11-10-20(28(3,4)33)14-23(21)31(24(26)13-19)15-18-8-6-5-7-9-18/h5-14,33H,15H2,1-4H3,(H2,29,32)
InChIKeyCPMHHQADTDWUSX-UHFFFAOYSA-N
XLogP5.44
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide?
The IUPAC name of 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide (CID 77461280) is 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide.
What is the SMILES notation for 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide?
The canonical SMILES for 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide is Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n(Cc3ccccc3)c2c1.
What is the InChIKey of 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide?
The InChIKey is CPMHHQADTDWUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-16-25(17(2)34-30-16)19-12-22(27(29)32)26-21-11-10-20(28(3,4)33)14-23(21)31(24(26)13-19)15-18-8-6-5-7-9-18/h5-14,33H,15H2,1-4H3,(H2,29,32).
What are the key properties of 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide?
9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide is sourced from PubChem (CID 77461280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).