5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole

C23H15ClN2O2 — CID 162405953

IUPAC5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole
SMILESCc1ccc(C#Cc2cc3cc(Cl)ccc3n2-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H15ClN2O2/c1-16-6-8-17(9-7-16)10-12-20-15-18-14-19(24)11-13-21(18)25(20)22-4-2-3-5-23(22)26(27)28/h2-9,11,13-15H,1H3
InChIKeyINGXMFGOYNPBQZ-UHFFFAOYSA-N
MW386.84 g/mol
LogP5.90
Rot. Bonds2

About 5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole

5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole (PubChem CID 162405953) has the molecular formula C23H15ClN2O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole.

Molecular Properties

Compound Name5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole
PubChem CID162405953
Molecular FormulaC23H15ClN2O2
Molecular Weight386.84 g/mol
Exact Mass386.08
IUPAC Name5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole
SMILESCc1ccc(C#Cc2cc3cc(Cl)ccc3n2-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H15ClN2O2/c1-16-6-8-17(9-7-16)10-12-20-15-18-14-19(24)11-13-21(18)25(20)22-4-2-3-5-23(22)26(27)28/h2-9,11,13-15H,1H3
InChIKeyINGXMFGOYNPBQZ-UHFFFAOYSA-N
XLogP5.90
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.84
LogP ≤ 55.90
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

1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole
CID 162405957
5-methyl-1-(6-methyl-2-pyridinyl)-2-(2-phenylethynyl)indole
CID 132991869
2-chloro-5-methyl-9-nitroindolo[3,2-b]quinoline;hydrochloride
CID 46877419
3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2958531
2,6-bis(2-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 634370
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748
1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 21446805
1-[2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 54507727
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide
CID 108745100
5-nitro-1-(2-nitrophenyl)indole
CID 86572839

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole?
The IUPAC name of 5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole (CID 162405953) is 5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole.
What is the SMILES notation for 5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole?
The canonical SMILES for 5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole is Cc1ccc(C#Cc2cc3cc(Cl)ccc3n2-c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole?
The InChIKey is INGXMFGOYNPBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O2/c1-16-6-8-17(9-7-16)10-12-20-15-18-14-19(24)11-13-21(18)25(20)22-4-2-3-5-23(22)26(27)28/h2-9,11,13-15H,1H3.
What are the key properties of 5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole?
5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole has a molecular weight of 386.84 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-methylphenyl)ethynyl]-1-(2-nitrophenyl)indole is sourced from PubChem (CID 162405953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).