2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate

C36H32N2O4 — CID 10940674

IUPAC2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate
SMILESCC(=O)OCCc1c(-c2ccccc2)c(-c2c(-c3ccccc3)c(CCOC(C)=O)c3ccccn23)n2ccccc12
InChIInChI=1S/C36H32N2O4/c1-25(39)41-23-19-29-31-17-9-11-21-37(31)35(33(29)27-13-5-3-6-14-27)36-34(28-15-7-4-8-16-28)30(20-24-42-26(2)40)32-18-10-12-22-38(32)36/h3-18,21-22H,19-20,23-24H2,1-2H3
InChIKeyMNEGAMHVZUZCGT-UHFFFAOYSA-N
MW556.66 g/mol
LogP7.40
Rot. Bonds9

About 2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate

2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate (PubChem CID 10940674) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate
PubChem CID10940674
Molecular FormulaC36H32N2O4
Molecular Weight556.66 g/mol
Exact Mass556.24
IUPAC Name2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate
SMILESCC(=O)OCCc1c(-c2ccccc2)c(-c2c(-c3ccccc3)c(CCOC(C)=O)c3ccccn23)n2ccccc12
InChIInChI=1S/C36H32N2O4/c1-25(39)41-23-19-29-31-17-9-11-21-37(31)35(33(29)27-13-5-3-6-14-27)36-34(28-15-7-4-8-16-28)30(20-24-42-26(2)40)32-18-10-12-22-38(32)36/h3-18,21-22H,19-20,23-24H2,1-2H3
InChIKeyMNEGAMHVZUZCGT-UHFFFAOYSA-N
XLogP7.40
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[1-(2-hydroxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate
CID 11005771
(4-oxo-1,3-diphenylquinolizin-2-yl) acetate
CID 110273347
2-phenylethyl acetate
CID 7654
2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate
CID 512927
acetic acid;2-phenylethyl acetate
CID 174791962
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
2-azulen-6-ylethyl acetate
CID 593065
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
2-(1-benzyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)ethyl acetate
CID 10893987
2-(3-benzoyl-2-phenylindolizin-1-yl)acetic acid
CID 10689548
ethyl 5-methyl-6,8-diphenylindolizine-7-carboxylate
CID 71764017

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate?
The IUPAC name of 2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate (CID 10940674) is 2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate?
The canonical SMILES for 2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate is CC(=O)OCCc1c(-c2ccccc2)c(-c2c(-c3ccccc3)c(CCOC(C)=O)c3ccccn23)n2ccccc12.
What is the InChIKey of 2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate?
The InChIKey is MNEGAMHVZUZCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4/c1-25(39)41-23-19-29-31-17-9-11-21-37(31)35(33(29)27-13-5-3-6-14-27)36-34(28-15-7-4-8-16-28)30(20-24-42-26(2)40)32-18-10-12-22-38(32)36/h3-18,21-22H,19-20,23-24H2,1-2H3.
What are the key properties of 2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate?
2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate has a molecular weight of 556.66 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate is sourced from PubChem (CID 10940674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).