4-(3-methyl-2-nitrophenyl)-1-phenylindole

C21H16N2O2 — CID 135264974

IUPAC4-(3-methyl-2-nitrophenyl)-1-phenylindole
SMILESCc1cccc(-c2cccc3c2ccn3-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O2/c1-15-7-5-11-19(21(15)23(24)25)17-10-6-12-20-18(17)13-14-22(20)16-8-3-2-4-9-16/h2-14H,1H3
InChIKeyYIQQGNLIFVEFLL-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.51
Rot. Bonds3

About 4-(3-methyl-2-nitrophenyl)-1-phenylindole

4-(3-methyl-2-nitrophenyl)-1-phenylindole (PubChem CID 135264974) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-(3-methyl-2-nitrophenyl)-1-phenylindole.

Molecular Properties

Compound Name4-(3-methyl-2-nitrophenyl)-1-phenylindole
PubChem CID135264974
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name4-(3-methyl-2-nitrophenyl)-1-phenylindole
SMILESCc1cccc(-c2cccc3c2ccn3-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O2/c1-15-7-5-11-19(21(15)23(24)25)17-10-6-12-20-18(17)13-14-22(20)16-8-3-2-4-9-16/h2-14H,1H3
InChIKeyYIQQGNLIFVEFLL-UHFFFAOYSA-N
XLogP5.51
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-methyl-1-phenylindole
CID 138964714
4-(2-methylsulfonylphenyl)-1-phenylindole
CID 67640939
4-(4-methylindol-1-yl)benzaldehyde
CID 139851762
7-(2-nitrophenyl)-3,10-diphenylpyrrolo[3,2-a]carbazole
CID 90257402
N,4-diphenyl-N-[4-[4-[4-(N-[4-(1-phenylindol-4-yl)phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 118601869
4-(1-nitronaphthalen-2-yl)-9-phenylcarbazole
CID 142290576
4,6-dimethyl-1-phenylindole;ethane
CID 156724635
4-(bromomethyl)-1-phenylindole
CID 150329569
1-(2-methylphenyl)-2,3,4-trinitrobenzene
CID 141268177
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-(dichloromethyl)-3-methyl-2-nitrobenzene
CID 174988309

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-nitrophenyl)-1-phenylindole?
The IUPAC name of 4-(3-methyl-2-nitrophenyl)-1-phenylindole (CID 135264974) is 4-(3-methyl-2-nitrophenyl)-1-phenylindole.
What is the SMILES notation for 4-(3-methyl-2-nitrophenyl)-1-phenylindole?
The canonical SMILES for 4-(3-methyl-2-nitrophenyl)-1-phenylindole is Cc1cccc(-c2cccc3c2ccn3-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyl-2-nitrophenyl)-1-phenylindole?
The InChIKey is YIQQGNLIFVEFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-15-7-5-11-19(21(15)23(24)25)17-10-6-12-20-18(17)13-14-22(20)16-8-3-2-4-9-16/h2-14H,1H3.
What are the key properties of 4-(3-methyl-2-nitrophenyl)-1-phenylindole?
4-(3-methyl-2-nitrophenyl)-1-phenylindole has a molecular weight of 328.37 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-nitrophenyl)-1-phenylindole is sourced from PubChem (CID 135264974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).