1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole

C15H10ClFN2O2 — CID 103041484

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole
SMILESO=[N+]([O-])c1ccc2ccn(Cc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C15H10ClFN2O2/c16-13-7-10(1-4-14(13)17)9-18-6-5-11-2-3-12(19(20)21)8-15(11)18/h1-8H,9H2
InChIKeyOIJNWXUZZRHHPU-UHFFFAOYSA-N
MW304.71 g/mol
LogP4.39
Rot. Bonds3

About 1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole

1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole (PubChem CID 103041484) has the molecular formula C15H10ClFN2O2 and a molecular weight of 304.71 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole
PubChem CID103041484
Molecular FormulaC15H10ClFN2O2
Molecular Weight304.71 g/mol
Exact Mass304.04
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole
SMILESO=[N+]([O-])c1ccc2ccn(Cc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C15H10ClFN2O2/c16-13-7-10(1-4-14(13)17)9-18-6-5-11-2-3-12(19(20)21)8-15(11)18/h1-8H,9H2
InChIKeyOIJNWXUZZRHHPU-UHFFFAOYSA-N
XLogP4.39
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 54.39
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-chloro-1-[(4-nitrophenyl)methyl]indole
CID 116620550
6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]indole
CID 103041483
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954
1-[(4-bromo-2-fluorophenyl)methyl]-6-nitroindole
CID 116620983
1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole
CID 116620686
1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole
CID 116620956
6-chloro-1-[(3,4-difluorophenyl)methyl]indole
CID 116620611
6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindole
CID 67964828
5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]indole
CID 103041480
1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole
CID 116621070

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole (CID 103041484) is 1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole is O=[N+]([O-])c1ccc2ccn(Cc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole?
The InChIKey is OIJNWXUZZRHHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O2/c16-13-7-10(1-4-14(13)17)9-18-6-5-11-2-3-12(19(20)21)8-15(11)18/h1-8H,9H2.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole?
1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole has a molecular weight of 304.71 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole is sourced from PubChem (CID 103041484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).