1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole

C16H13FN2O2 — CID 116546647

IUPAC1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole
SMILESCc1ccc2ccn(Cc3cc(F)ccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C16H13FN2O2/c1-11-2-3-12-6-7-18(16(12)8-11)10-13-9-14(17)4-5-15(13)19(20)21/h2-9H,10H2,1H3
InChIKeyPGEFIYWXSUVSHH-UHFFFAOYSA-N
MW284.29 g/mol
LogP4.05
Rot. Bonds3

About 1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole

1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole (PubChem CID 116546647) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole.

Molecular Properties

Compound Name1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole
PubChem CID116546647
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole
SMILESCc1ccc2ccn(Cc3cc(F)ccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C16H13FN2O2/c1-11-2-3-12-6-7-18(16(12)8-11)10-13-9-14(17)4-5-15(13)19(20)21/h2-9H,10H2,1H3
InChIKeyPGEFIYWXSUVSHH-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

6-fluoro-1-[(4-methylphenyl)methyl]indole
CID 22256864
6-methyl-1-[(5-nitrofuran-2-yl)methyl]indole
CID 116546889
1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
CID 105375371
[4-fluoro-2-[(5-methylindol-1-yl)methyl]phenyl]methanamine
CID 64764833
1-[(2-chloro-5-fluorophenyl)methyl]-5-methylindole
CID 102620300
6-fluoro-1-[(5-nitrofuran-2-yl)methyl]indole
CID 116619759
4-fluoro-2-[(6-fluoroindol-1-yl)methyl]aniline
CID 43443827
4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid
CID 107908248
1-[(2,5-difluorophenyl)methyl]-6-[1-[(2,5-difluorophenyl)methyl]indol-6-yl]indole
CID 56851726
2-[(6-methylindol-1-yl)methyl]benzonitrile
CID 116546876
1-(2,2-difluoroethyl)-6-methylindole
CID 116546869
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole?
The IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole (CID 116546647) is 1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole.
What is the SMILES notation for 1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole?
The canonical SMILES for 1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole is Cc1ccc2ccn(Cc3cc(F)ccc3[N+](=O)[O-])c2c1.
What is the InChIKey of 1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole?
The InChIKey is PGEFIYWXSUVSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-11-2-3-12-6-7-18(16(12)8-11)10-13-9-14(17)4-5-15(13)19(20)21/h2-9H,10H2,1H3.
What are the key properties of 1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole?
1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole 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-nitrophenyl)methyl]-6-methylindole is sourced from PubChem (CID 116546647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).