1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole

C26H21BrN2O2 — CID 162405957

IUPAC1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole
SMILESCC(C)(C)c1ccc(C#Cc2cc3ccccc3n2-c2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H21BrN2O2/c1-26(2,3)20-11-8-18(9-12-20)10-14-22-16-19-6-4-5-7-23(19)28(22)24-15-13-21(27)17-25(24)29(30)31/h4-9,11-13,15-17H,1-3H3
InChIKeyRTYISDHAZKAUNL-UHFFFAOYSA-N
MW473.37 g/mol
LogP7.00
Rot. Bonds2

About 1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole

1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole (PubChem CID 162405957) has the molecular formula C26H21BrN2O2 and a molecular weight of 473.37 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole
PubChem CID162405957
Molecular FormulaC26H21BrN2O2
Molecular Weight473.37 g/mol
Exact Mass472.08
IUPAC Name1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole
SMILESCC(C)(C)c1ccc(C#Cc2cc3ccccc3n2-c2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H21BrN2O2/c1-26(2,3)20-11-8-18(9-12-20)10-14-22-16-19-6-4-5-7-23(19)28(22)24-15-13-21(27)17-25(24)29(30)31/h4-9,11-13,15-17H,1-3H3
InChIKeyRTYISDHAZKAUNL-UHFFFAOYSA-N
XLogP7.00
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 57.00
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole
CID 162405953
2-(4-bromo-2-nitrophenyl)-1-phenylindole
CID 118197296
9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole
CID 167381688
4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene
CID 59820827
4-tert-butyl-2-nitrophenolate
CID 101202828
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene
CID 20741124
1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene
CID 102320563
3-bromo-1-nitronaphthalene
CID 826291
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one
CID 171846451

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole (CID 162405957) is 1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole is CC(C)(C)c1ccc(C#Cc2cc3ccccc3n2-c2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole?
The InChIKey is RTYISDHAZKAUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O2/c1-26(2,3)20-11-8-18(9-12-20)10-14-22-16-19-6-4-5-7-23(19)28(22)24-15-13-21(27)17-25(24)29(30)31/h4-9,11-13,15-17H,1-3H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole?
1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole has a molecular weight of 473.37 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole is sourced from PubChem (CID 162405957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).