3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole

C25H24N2O4 — CID 3478948

IUPAC3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C25H24N2O4/c1-16-8-10-17(11-9-16)25-24(19-6-4-5-7-21(19)26-25)20(15-27(28)29)18-12-13-22(30-2)23(14-18)31-3/h4-14,20,26H,15H2,1-3H3
InChIKeyCBXYSELUFFUTQX-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.57
Rot. Bonds7

About 3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole

3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole (PubChem CID 3478948) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
PubChem CID3478948
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C25H24N2O4/c1-16-8-10-17(11-9-16)25-24(19-6-4-5-7-21(19)26-25)20(15-27(28)29)18-12-13-22(30-2)23(14-18)31-3/h4-14,20,26H,15H2,1-3H3
InChIKeyCBXYSELUFFUTQX-UHFFFAOYSA-N
XLogP5.57
TPSA77.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 1226521
2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 5004056
2-(4-fluorophenyl)-3-(2-nitro-1-phenylethyl)-1H-indole
CID 71623048
3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-1H-indole
CID 7095446
3-[2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-phenyl-1H-indole
CID 162656098
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole
CID 162649835
5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 177380622
3-[(1R)-2-nitro-1-pyridin-2-ylethyl]-2-phenyl-1H-indole
CID 71605070
3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole
CID 172635083
2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole
CID 162658918

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole (CID 3478948) is 3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole is COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc1OC.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole?
The InChIKey is CBXYSELUFFUTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-16-8-10-17(11-9-16)25-24(19-6-4-5-7-21(19)26-25)20(15-27(28)29)18-12-13-22(30-2)23(14-18)31-3/h4-14,20,26H,15H2,1-3H3.
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole?
3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole has a molecular weight of 416.48 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole is sourced from PubChem (CID 3478948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).