3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole

C25H20BrFN2 — CID 166445478

IUPAC3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole
SMILESCc1c(C(c2ccc(F)cc2)c2c[nH]c3ccc(Br)cc23)c2ccccc2n1C
InChIInChI=1S/C25H20BrFN2/c1-15-24(19-5-3-4-6-23(19)29(15)2)25(16-7-10-18(27)11-8-16)21-14-28-22-12-9-17(26)13-20(21)22/h3-14,25,28H,1-2H3
InChIKeyWKWWMEBTBLSYCG-UHFFFAOYSA-N
MW447.35 g/mol
LogP7.05
Rot. Bonds3

About 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole

3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole (PubChem CID 166445478) has the molecular formula C25H20BrFN2 and a molecular weight of 447.35 g/mol. Its IUPAC name is 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole.

Molecular Properties

Compound Name3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole
PubChem CID166445478
Molecular FormulaC25H20BrFN2
Molecular Weight447.35 g/mol
Exact Mass446.08
IUPAC Name3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole
SMILESCc1c(C(c2ccc(F)cc2)c2c[nH]c3ccc(Br)cc23)c2ccccc2n1C
InChIInChI=1S/C25H20BrFN2/c1-15-24(19-5-3-4-6-23(19)29(15)2)25(16-7-10-18(27)11-8-16)21-14-28-22-12-9-17(26)13-20(21)22/h3-14,25,28H,1-2H3
InChIKeyWKWWMEBTBLSYCG-UHFFFAOYSA-N
XLogP7.05
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3,3'-Diindolylmethane
CID 3071
5-Bromoindole
CID 24905
5-Bromotryptamine
CID 77158
2-(5-bromo-1H-indol-3-yl)acetonitrile
CID 13805944
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
9-Bromoellipticine
CID 97080
6-bromo-9H-pyrido(3,4-b)indole
CID 162883
Indole, 5-bromo-3-(dimethylamino)methyl-
CID 13249
3-Indolecarboxylaldehyde, azine
CID 135400613
(R,S)-1-(5-bromo-1H-indol-1-yl)propan-2-amine
CID 10753358
7-Bromo-1,10-dihydropyrrolo[2,3-a]carbazole
CID 44479463
5-bromo-2-(6-bromo-1H-indol-2-yl)-1-methylindole
CID 76321403

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole?
The IUPAC name of 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole (CID 166445478) is 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole.
What is the SMILES notation for 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole?
The canonical SMILES for 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole is Cc1c(C(c2ccc(F)cc2)c2c[nH]c3ccc(Br)cc23)c2ccccc2n1C.
What is the InChIKey of 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole?
The InChIKey is WKWWMEBTBLSYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN2/c1-15-24(19-5-3-4-6-23(19)29(15)2)25(16-7-10-18(27)11-8-16)21-14-28-22-12-9-17(26)13-20(21)22/h3-14,25,28H,1-2H3.
What are the key properties of 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole?
3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole has a molecular weight of 447.35 g/mol, XLogP of 7.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1,2-dimethylindole is sourced from PubChem (CID 166445478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).