5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole

C16H10BrF3N2O2 — CID 118335406

IUPAC5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole
SMILESO=[N+]([O-])c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc12
InChIInChI=1S/C16H10BrF3N2O2/c17-12-5-6-14-13(7-12)15(22(23)24)9-21(14)8-10-1-3-11(4-2-10)16(18,19)20/h1-7,9H,8H2
InChIKeyYVRRCORSAAEMCM-UHFFFAOYSA-N
MW399.17 g/mol
LogP5.38
Rot. Bonds3

About 5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole

5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole (PubChem CID 118335406) has the molecular formula C16H10BrF3N2O2 and a molecular weight of 399.17 g/mol. Its IUPAC name is 5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole.

Molecular Properties

Compound Name5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole
PubChem CID118335406
Molecular FormulaC16H10BrF3N2O2
Molecular Weight399.17 g/mol
Exact Mass397.99
IUPAC Name5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole
SMILESO=[N+]([O-])c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc12
InChIInChI=1S/C16H10BrF3N2O2/c17-12-5-6-14-13(7-12)15(22(23)24)9-21(14)8-10-1-3-11(4-2-10)16(18,19)20/h1-7,9H,8H2
InChIKeyYVRRCORSAAEMCM-UHFFFAOYSA-N
XLogP5.38
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.17
LogP ≤ 55.38
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'}

Analyze 5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile
CID 172808477
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050
5-bromo-1-[(4-chlorophenyl)methyl]-3-iodoindole
CID 102364490
3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine
CID 169173133
N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide
CID 171482053
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
5-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyridin-2-one
CID 129052076
1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
CID 83526142
N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 83287624
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile
CID 4543496
9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole
CID 167381688

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The IUPAC name of 5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole (CID 118335406) is 5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole.
What is the SMILES notation for 5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The canonical SMILES for 5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole is O=[N+]([O-])c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The InChIKey is YVRRCORSAAEMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O2/c17-12-5-6-14-13(7-12)15(22(23)24)9-21(14)8-10-1-3-11(4-2-10)16(18,19)20/h1-7,9H,8H2.
What are the key properties of 5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole has a molecular weight of 399.17 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole is sourced from PubChem (CID 118335406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).