3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine

C24H22N2O4 — CID 2327389

IUPAC3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc1OC
InChIInChI=1S/C24H22N2O4/c1-29-22-12-11-18(14-23(22)30-2)21(16-26(27)28)24-20(17-8-4-3-5-9-17)15-19-10-6-7-13-25(19)24/h3-15,21H,16H2,1-2H3/t21-/m1/s1
InChIKeyUXANYJQFQFBTRR-OAQYLSRUSA-N
MW402.45 g/mol
LogP5.03
Rot. Bonds7

About 3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine

3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine (PubChem CID 2327389) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine.

Molecular Properties

Compound Name3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine
PubChem CID2327389
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc1OC
InChIInChI=1S/C24H22N2O4/c1-29-22-12-11-18(14-23(22)30-2)21(16-26(27)28)24-20(17-8-4-3-5-9-17)15-19-10-6-7-13-25(19)24/h3-15,21H,16H2,1-2H3/t21-/m1/s1
InChIKeyUXANYJQFQFBTRR-OAQYLSRUSA-N
XLogP5.03
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindolizine
CID 2327392
3-(2-nitro-1-phenylethyl)-2-phenylindolizine
CID 3340168
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 177380622
3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 3478948
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
CID 71544646
2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione
CID 1107526
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
(2-phenylindolizin-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 2359773
[1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate
CID 54290827

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine?
The IUPAC name of 3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine (CID 2327389) is 3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine.
What is the SMILES notation for 3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine?
The canonical SMILES for 3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine is COc1ccc([C@@H](C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc1OC.
What is the InChIKey of 3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine?
The InChIKey is UXANYJQFQFBTRR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-22-12-11-18(14-23(22)30-2)21(16-26(27)28)24-20(17-8-4-3-5-9-17)15-19-10-6-7-13-25(19)24/h3-15,21H,16H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine?
3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine has a molecular weight of 402.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine is sourced from PubChem (CID 2327389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).