1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole

C32H28Cl2F2N2 — CID 158750635

IUPAC1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole
SMILESCc1cccc(Cl)c1.Cc1cn(C)c2ccc(F)cc12.Cn1cc(-c2cccc(Cl)c2)c2cc(F)ccc21
InChIInChI=1S/C15H11ClFN.C10H10FN.C7H7Cl/c1-18-9-14(10-3-2-4-11(16)7-10)13-8-12(17)5-6-15(13)18;1-7-6-12(2)10-4-3-8(11)5-9(7)10;1-6-3-2-4-7(8)5-6/h2-9H,1H3;3-6H,1-2H3;2-5H,1H3
InChIKeyINKYDEIZQZUHOE-UHFFFAOYSA-N
MW549.49 g/mol
LogP9.91
Rot. Bonds1

About 1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole

1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole (PubChem CID 158750635) has the molecular formula C32H28Cl2F2N2 and a molecular weight of 549.49 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole.

Molecular Properties

Compound Name1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole
PubChem CID158750635
Molecular FormulaC32H28Cl2F2N2
Molecular Weight549.49 g/mol
Exact Mass548.16
IUPAC Name1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole
SMILESCc1cccc(Cl)c1.Cc1cn(C)c2ccc(F)cc12.Cn1cc(-c2cccc(Cl)c2)c2cc(F)ccc21
InChIInChI=1S/C15H11ClFN.C10H10FN.C7H7Cl/c1-18-9-14(10-3-2-4-11(16)7-10)13-8-12(17)5-6-15(13)18;1-7-6-12(2)10-4-3-8(11)5-9(7)10;1-6-3-2-4-7(8)5-6/h2-9H,1H3;3-6H,1-2H3;2-5H,1H3
InChIKeyINKYDEIZQZUHOE-UHFFFAOYSA-N
XLogP9.91
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole?
The IUPAC name of 1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole (CID 158750635) is 1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole.
What is the SMILES notation for 1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole?
The canonical SMILES for 1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole is Cc1cccc(Cl)c1.Cc1cn(C)c2ccc(F)cc12.Cn1cc(-c2cccc(Cl)c2)c2cc(F)ccc21.
What is the InChIKey of 1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole?
The InChIKey is INKYDEIZQZUHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN.C10H10FN.C7H7Cl/c1-18-9-14(10-3-2-4-11(16)7-10)13-8-12(17)5-6-15(13)18;1-7-6-12(2)10-4-3-8(11)5-9(7)10;1-6-3-2-4-7(8)5-6/h2-9H,1H3;3-6H,1-2H3;2-5H,1H3.
What are the key properties of 1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole?
1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole has a molecular weight of 549.49 g/mol, XLogP of 9.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbenzene;3-(3-chlorophenyl)-5-fluoro-1-methylindole;5-fluoro-1,3-dimethylindole is sourced from PubChem (CID 158750635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).