3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole

C19H20N2O3 — CID 102365187

IUPAC3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole
SMILESCOc1cccc(C(C[N+](=O)[O-])c2c(C)n(C)c3ccccc23)c1
InChIInChI=1S/C19H20N2O3/c1-13-19(16-9-4-5-10-18(16)20(13)2)17(12-21(22)23)14-7-6-8-15(11-14)24-3/h4-11,17H,12H2,1-3H3
InChIKeyGCJMRETUXLFJNM-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.90
Rot. Bonds5

About 3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole

3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole (PubChem CID 102365187) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole
PubChem CID102365187
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole
SMILESCOc1cccc(C(C[N+](=O)[O-])c2c(C)n(C)c3ccccc23)c1
InChIInChI=1S/C19H20N2O3/c1-13-19(16-9-4-5-10-18(16)20(13)2)17(12-21(22)23)14-7-6-8-15(11-14)24-3/h4-11,17H,12H2,1-3H3
InChIKeyGCJMRETUXLFJNM-UHFFFAOYSA-N
XLogP3.90
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102187271
1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
CID 177471411
7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
CID 102319739
2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate
CID 18402278
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
CID 94714158
4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 4114494
5-methoxy-3-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 93117864
5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
CID 93117865
(4R)-4-bromo-4-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
CID 102435891
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
2-(1,2-dimethylindol-3-yl)-2-methoxyethanamine
CID 82285579

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole?
The IUPAC name of 3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole (CID 102365187) is 3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole?
The canonical SMILES for 3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole is COc1cccc(C(C[N+](=O)[O-])c2c(C)n(C)c3ccccc23)c1.
What is the InChIKey of 3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole?
The InChIKey is GCJMRETUXLFJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-19(16-9-4-5-10-18(16)20(13)2)17(12-21(22)23)14-7-6-8-15(11-14)24-3/h4-11,17H,12H2,1-3H3.
What are the key properties of 3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole?
3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole has a molecular weight of 324.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole is sourced from PubChem (CID 102365187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).