4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole

C17H16N2O3 — CID 54770698

IUPAC4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole
SMILESCOc1cc([N+](=O)[O-])cc2c1c(C)c(-c1ccccc1)n2C
InChIInChI=1S/C17H16N2O3/c1-11-16-14(9-13(19(20)21)10-15(16)22-3)18(2)17(11)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyWXXBYKFZFQOZQQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP4.07
Rot. Bonds3

About 4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole

4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole (PubChem CID 54770698) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole.

Molecular Properties

Compound Name4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole
PubChem CID54770698
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole
SMILESCOc1cc([N+](=O)[O-])cc2c1c(C)c(-c1ccccc1)n2C
InChIInChI=1S/C17H16N2O3/c1-11-16-14(9-13(19(20)21)10-15(16)22-3)18(2)17(11)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyWXXBYKFZFQOZQQ-UHFFFAOYSA-N
XLogP4.07
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
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

1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376
(2-methoxyphenyl)-(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 71148615
1-methoxy-4,6-dinitro-3-phenylindole
CID 101390993
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
aniline;2-methoxy-4-nitroaniline
CID 154966148
1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
CID 15163333
4-bromo-1,3-dimethyl-2-phenylindole
CID 68814415
1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899
9-[(2-methoxy-4-nitrophenyl)methyl]acridine
CID 158713992
3-(2-methoxy-4-nitrophenyl)-1-methylpyridin-2-one
CID 59586699
2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate
CID 6962864
1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone
CID 102410419

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole?
The IUPAC name of 4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole (CID 54770698) is 4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole.
What is the SMILES notation for 4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole?
The canonical SMILES for 4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole is COc1cc([N+](=O)[O-])cc2c1c(C)c(-c1ccccc1)n2C.
What is the InChIKey of 4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole?
The InChIKey is WXXBYKFZFQOZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-16-14(9-13(19(20)21)10-15(16)22-3)18(2)17(11)12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of 4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole?
4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole has a molecular weight of 296.33 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole is sourced from PubChem (CID 54770698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).