1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole

C16H13FN2O2 — CID 105375371

IUPAC1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
SMILESCc1ccc(F)cc1Cn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C16H13FN2O2/c1-11-5-6-14(17)9-13(11)10-18-8-7-12-3-2-4-15(16(12)18)19(20)21/h2-9H,10H2,1H3
InChIKeyAGWKZQOXKYRXED-UHFFFAOYSA-N
MW284.29 g/mol
LogP4.05
Rot. Bonds3

About 1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole

1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole (PubChem CID 105375371) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
PubChem CID105375371
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
SMILESCc1ccc(F)cc1Cn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C16H13FN2O2/c1-11-5-6-14(17)9-13(11)10-18-8-7-12-3-2-4-15(16(12)18)19(20)21/h2-9H,10H2,1H3
InChIKeyAGWKZQOXKYRXED-UHFFFAOYSA-N
XLogP4.05
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 54.05
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

1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole
CID 114936134
1-[(2,5-dichlorophenyl)methyl]-7-nitroindole
CID 114936220
1-[(5-methyl-3-pyridinyl)methyl]-7-nitroindole
CID 102879264
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole
CID 116546647
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
CID 114936019
1-[(4-fluoro-2-methylphenyl)methyl]indol-7-amine
CID 114935840
1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 99825240
3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 114935559
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole?
The IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole (CID 105375371) is 1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole.
What is the SMILES notation for 1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole?
The canonical SMILES for 1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole is Cc1ccc(F)cc1Cn1ccc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole?
The InChIKey is AGWKZQOXKYRXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-11-5-6-14(17)9-13(11)10-18-8-7-12-3-2-4-15(16(12)18)19(20)21/h2-9H,10H2,1H3.
What are the key properties of 1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole?
1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole has a molecular weight of 284.29 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole is sourced from PubChem (CID 105375371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).