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

C30H22BrFN2 — CID 166445471

IUPAC3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole
SMILESCn1c(-c2ccccc2)c(C(c2ccc(F)cc2)c2c[nH]c3ccc(Br)cc23)c2ccccc21
InChIInChI=1S/C30H22BrFN2/c1-34-27-10-6-5-9-23(27)29(30(34)20-7-3-2-4-8-20)28(19-11-14-22(32)15-12-19)25-18-33-26-16-13-21(31)17-24(25)26/h2-18,28,33H,1H3
InChIKeyRWBOMTKTIXTXKJ-UHFFFAOYSA-N
MW509.42 g/mol
LogP8.41
Rot. Bonds4

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

3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole (PubChem CID 166445471) has the molecular formula C30H22BrFN2 and a molecular weight of 509.42 g/mol. Its IUPAC name is 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole.

Molecular Properties

Compound Name3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole
PubChem CID166445471
Molecular FormulaC30H22BrFN2
Molecular Weight509.42 g/mol
Exact Mass508.10
IUPAC Name3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole
SMILESCn1c(-c2ccccc2)c(C(c2ccc(F)cc2)c2c[nH]c3ccc(Br)cc23)c2ccccc21
InChIInChI=1S/C30H22BrFN2/c1-34-27-10-6-5-9-23(27)29(30(34)20-7-3-2-4-8-20)28(19-11-14-22(32)15-12-19)25-18-33-26-16-13-21(31)17-24(25)26/h2-18,28,33H,1H3
InChIKeyRWBOMTKTIXTXKJ-UHFFFAOYSA-N
XLogP8.41
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.42
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3'-Diindolylmethane
CID 3071
5-Bromoindole
CID 24905
5-Bromotryptamine
CID 77158
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
6-bromo-9H-pyrido(3,4-b)indole
CID 162883
Indole, 5-bromo-3-(dimethylamino)methyl-
CID 13249
7-Bromo-1,10-dihydropyrrolo[2,3-a]carbazole
CID 44479463
5-bromo-2-(6-bromo-1H-indol-2-yl)-1-methylindole
CID 76321403
5-Bromo-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 2763724
3,3'-(2-pyridinylmethylene)bis-1H-indole
CID 2907031
3-((1H-Indol-2-yl)methyl)-1H-indole
CID 10900930
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 127036953

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole?
The IUPAC name of 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole (CID 166445471) is 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole.
What is the SMILES notation for 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole?
The canonical SMILES for 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole is Cn1c(-c2ccccc2)c(C(c2ccc(F)cc2)c2c[nH]c3ccc(Br)cc23)c2ccccc21.
What is the InChIKey of 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole?
The InChIKey is RWBOMTKTIXTXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrFN2/c1-34-27-10-6-5-9-23(27)29(30(34)20-7-3-2-4-8-20)28(19-11-14-22(32)15-12-19)25-18-33-26-16-13-21(31)17-24(25)26/h2-18,28,33H,1H3.
What are the key properties of 3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole?
3-[(5-bromo-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1-methyl-2-phenylindole has a molecular weight of 509.42 g/mol, XLogP of 8.41, 4 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-methyl-2-phenylindole is sourced from PubChem (CID 166445471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).