7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole

C16H12ClF3N2O2 — CID 139382876

IUPAC7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
SMILESO=[N+]([O-])c1cc(Cl)c2c(c1)CCN2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N2O2/c17-14-8-13(22(23)24)7-11-4-5-21(15(11)14)9-10-2-1-3-12(6-10)16(18,19)20/h1-3,6-8H,4-5,9H2
InChIKeyDWGVBYUKPMAFLP-UHFFFAOYSA-N
MW356.73 g/mol
LogP4.83
Rot. Bonds3

About 7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole

7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole (PubChem CID 139382876) has the molecular formula C16H12ClF3N2O2 and a molecular weight of 356.73 g/mol. Its IUPAC name is 7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole.

Molecular Properties

Compound Name7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
PubChem CID139382876
Molecular FormulaC16H12ClF3N2O2
Molecular Weight356.73 g/mol
Exact Mass356.05
IUPAC Name7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
SMILESO=[N+]([O-])c1cc(Cl)c2c(c1)CCN2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N2O2/c17-14-8-13(22(23)24)7-11-4-5-21(15(11)14)9-10-2-1-3-12(6-10)16(18,19)20/h1-3,6-8H,4-5,9H2
InChIKeyDWGVBYUKPMAFLP-UHFFFAOYSA-N
XLogP4.83
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.73
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[7-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]formamide
CID 139382710
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64884561
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 9339294
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 22950728
1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine
CID 103351376
2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 7995386
1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
CID 12678600
1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 54378771

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole?
The IUPAC name of 7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole (CID 139382876) is 7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole.
What is the SMILES notation for 7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole?
The canonical SMILES for 7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole is O=[N+]([O-])c1cc(Cl)c2c(c1)CCN2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole?
The InChIKey is DWGVBYUKPMAFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O2/c17-14-8-13(22(23)24)7-11-4-5-21(15(11)14)9-10-2-1-3-12(6-10)16(18,19)20/h1-3,6-8H,4-5,9H2.
What are the key properties of 7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole?
7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole has a molecular weight of 356.73 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole is sourced from PubChem (CID 139382876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).