3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole

C24H14ClF5N2 — CID 155772337

IUPAC3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole
SMILESFc1cccc2c(C(Cl)(c3ccc(C(F)(F)F)cc3)c3c[nH]c4c(F)cccc34)c[nH]c12
InChIInChI=1S/C24H14ClF5N2/c25-23(13-7-9-14(10-8-13)24(28,29)30,17-11-31-21-15(17)3-1-5-19(21)26)18-12-32-22-16(18)4-2-6-20(22)27/h1-12,31-32H
InChIKeyFBJMONHRHAEEOP-UHFFFAOYSA-N
MW460.83 g/mol
LogP7.48
Rot. Bonds3

About 3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole

3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole (PubChem CID 155772337) has the molecular formula C24H14ClF5N2 and a molecular weight of 460.83 g/mol. Its IUPAC name is 3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole.

Molecular Properties

Compound Name3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole
PubChem CID155772337
Molecular FormulaC24H14ClF5N2
Molecular Weight460.83 g/mol
Exact Mass460.08
IUPAC Name3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole
SMILESFc1cccc2c(C(Cl)(c3ccc(C(F)(F)F)cc3)c3c[nH]c4c(F)cccc34)c[nH]c12
InChIInChI=1S/C24H14ClF5N2/c25-23(13-7-9-14(10-8-13)24(28,29)30,17-11-31-21-15(17)3-1-5-19(21)26)18-12-32-22-16(18)4-2-6-20(22)27/h1-12,31-32H
InChIKeyFBJMONHRHAEEOP-UHFFFAOYSA-N
XLogP7.48
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.83
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole?
The IUPAC name of 3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole (CID 155772337) is 3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole.
What is the SMILES notation for 3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole?
The canonical SMILES for 3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole is Fc1cccc2c(C(Cl)(c3ccc(C(F)(F)F)cc3)c3c[nH]c4c(F)cccc34)c[nH]c12.
What is the InChIKey of 3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole?
The InChIKey is FBJMONHRHAEEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF5N2/c25-23(13-7-9-14(10-8-13)24(28,29)30,17-11-31-21-15(17)3-1-5-19(21)26)18-12-32-22-16(18)4-2-6-20(22)27/h1-12,31-32H.
What are the key properties of 3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole?
3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole has a molecular weight of 460.83 g/mol, XLogP of 7.48, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(7-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-7-fluoro-1H-indole is sourced from PubChem (CID 155772337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).