[2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate

C27H25NO3 — CID 102311158

IUPAC[2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate
SMILESCc1ccccc1C(=O)c1c(OC(=O)C(C)(C)C)c2ccccn2c1-c1ccccc1
InChIInChI=1S/C27H25NO3/c1-18-12-8-9-15-20(18)24(29)22-23(19-13-6-5-7-14-19)28-17-11-10-16-21(28)25(22)31-26(30)27(2,3)4/h5-17H,1-4H3
InChIKeyOMXQLZKUTXRXMJ-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.10
Rot. Bonds4

About [2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate

[2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate (PubChem CID 102311158) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate
PubChem CID102311158
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name[2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate
SMILESCc1ccccc1C(=O)c1c(OC(=O)C(C)(C)C)c2ccccn2c1-c1ccccc1
InChIInChI=1S/C27H25NO3/c1-18-12-8-9-15-20(18)24(29)22-23(19-13-6-5-7-14-19)28-17-11-10-16-21(28)25(22)31-26(30)27(2,3)4/h5-17H,1-4H3
InChIKeyOMXQLZKUTXRXMJ-UHFFFAOYSA-N
XLogP6.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile
CID 7996342
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
(2-chlorophenyl)-(1-methyl-2-phenylindol-3-yl)methanone
CID 154119569
(4-oxo-1,3-diphenylquinolizin-2-yl) acetate
CID 110273347
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
(2-chlorophenyl)-(1-ethyl-2-phenylindol-3-yl)methanone
CID 154139542
3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione
CID 14920001
(5-methyl-2-phenylphenyl) 2,2-dimethylpropanoate
CID 135044858
(3-methylindol-1-yl)-(2-methylphenyl)methanone
CID 101389123
(4-oxopyrido[1,2-a]pyrimidin-2-yl) 2-methylbenzoate
CID 10564684
2-formyloxyacetic acid;(2-methylphenyl)-phenylmethanone
CID 175031388
(2-methyl-1H-indol-3-yl)-(2-methylphenyl)methanone
CID 43339223

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate (CID 102311158) is [2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate is Cc1ccccc1C(=O)c1c(OC(=O)C(C)(C)C)c2ccccn2c1-c1ccccc1.
What is the InChIKey of [2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is OMXQLZKUTXRXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-18-12-8-9-15-20(18)24(29)22-23(19-13-6-5-7-14-19)28-17-11-10-16-21(28)25(22)31-26(30)27(2,3)4/h5-17H,1-4H3.
What are the key properties of [2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate?
[2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 411.50 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102311158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).