3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole

C16H11ClF3N — CID 45113670

IUPAC3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole
SMILESCn1c(-c2ccc(C(F)(F)F)cc2)c(Cl)c2ccccc21
InChIInChI=1S/C16H11ClF3N/c1-21-13-5-3-2-4-12(13)14(17)15(21)10-6-8-11(9-7-10)16(18,19)20/h2-9H,1H3
InChIKeyJJLAQTWKFNKHBW-UHFFFAOYSA-N
MW309.72 g/mol
LogP5.52
Rot. Bonds1

About 3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole

3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole (PubChem CID 45113670) has the molecular formula C16H11ClF3N and a molecular weight of 309.72 g/mol. Its IUPAC name is 3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole.

Molecular Properties

Compound Name3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole
PubChem CID45113670
Molecular FormulaC16H11ClF3N
Molecular Weight309.72 g/mol
Exact Mass309.05
IUPAC Name3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole
SMILESCn1c(-c2ccc(C(F)(F)F)cc2)c(Cl)c2ccccc21
InChIInChI=1S/C16H11ClF3N/c1-21-13-5-3-2-4-12(13)14(17)15(21)10-6-8-11(9-7-10)16(18,19)20/h2-9H,1H3
InChIKeyJJLAQTWKFNKHBW-UHFFFAOYSA-N
XLogP5.52
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.72
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-diphenylphosphorylphenyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]indole
CID 166447225
(4-tert-butylphenyl)-[2-(4-tert-butylphenyl)-1-methylindol-3-yl]diazene
CID 171784022
9-[4-(trifluoromethyl)phenyl]acridine
CID 134960902
2-(4-chlorophenyl)-3-iodo-1-methylquinolin-4-one
CID 11703927
9-[3,5-di(carbazol-9-yl)-2-(4-methylphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 135130807
3-chloro-1-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2441645
1-methyl-2,3-diphenylindole
CID 11426096
3-tert-butylsulfanyl-1-methyl-2-phenylindole
CID 14938449
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid
CID 150721720
2-(1,3-dimethylindol-2-yl)-1,3-dimethylindole
CID 12742686
1,2,3,4,5-pentachloro-6-[4-(trifluoromethyl)phenyl]benzene
CID 118809445

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole?
The IUPAC name of 3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole (CID 45113670) is 3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole.
What is the SMILES notation for 3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole?
The canonical SMILES for 3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole is Cn1c(-c2ccc(C(F)(F)F)cc2)c(Cl)c2ccccc21.
What is the InChIKey of 3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole?
The InChIKey is JJLAQTWKFNKHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N/c1-21-13-5-3-2-4-12(13)14(17)15(21)10-6-8-11(9-7-10)16(18,19)20/h2-9H,1H3.
What are the key properties of 3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole?
3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole has a molecular weight of 309.72 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-2-[4-(trifluoromethyl)phenyl]indole is sourced from PubChem (CID 45113670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).