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

C34H31N3O3 — CID 166631847

IUPAC9-benzhydryl-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(C(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C34H31N3O3/c1-20-30(21(2)40-36-20)24-17-27(33(35)38)31-26-16-15-25(34(3,4)39)19-28(26)37(29(31)18-24)32(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19,32,39H,1-4H3,(H2,35,38)
InChIKeyHVDQRLLMNXPXEE-UHFFFAOYSA-N
MW529.64 g/mol
LogP7.03
Rot. Bonds6

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

9-benzhydryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide (PubChem CID 166631847) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is 9-benzhydryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide.

Molecular Properties

Compound Name9-benzhydryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide
PubChem CID166631847
Molecular FormulaC34H31N3O3
Molecular Weight529.64 g/mol
Exact Mass529.24
IUPAC Name9-benzhydryl-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(C(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C34H31N3O3/c1-20-30(21(2)40-36-20)24-17-27(33(35)38)31-26-16-15-25(34(3,4)39)19-28(26)37(29(31)18-24)32(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19,32,39H,1-4H3,(H2,35,38)
InChIKeyHVDQRLLMNXPXEE-UHFFFAOYSA-N
XLogP7.03
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide?
The IUPAC name of 9-benzhydryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide (CID 166631847) is 9-benzhydryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide.
What is the SMILES notation for 9-benzhydryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide?
The canonical SMILES for 9-benzhydryl-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(C(c3ccccc3)c3ccccc3)c2c1.
What is the InChIKey of 9-benzhydryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide?
The InChIKey is HVDQRLLMNXPXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3/c1-20-30(21(2)40-36-20)24-17-27(33(35)38)31-26-16-15-25(34(3,4)39)19-28(26)37(29(31)18-24)32(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19,32,39H,1-4H3,(H2,35,38).
What are the key properties of 9-benzhydryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide?
9-benzhydryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide is sourced from PubChem (CID 166631847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).