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

C23H16BrFN2 — CID 138403042

IUPAC3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole
SMILESFc1ccc(Br)c(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H16BrFN2/c24-20-10-9-14(25)11-17(20)23(18-12-26-21-7-3-1-5-15(18)21)19-13-27-22-8-4-2-6-16(19)22/h1-13,23,26-27H
InChIKeyDKJGLWJUCIRVAY-UHFFFAOYSA-N
MW419.30 g/mol
LogP6.73
Rot. Bonds3

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

3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole (PubChem CID 138403042) has the molecular formula C23H16BrFN2 and a molecular weight of 419.30 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole
PubChem CID138403042
Molecular FormulaC23H16BrFN2
Molecular Weight419.30 g/mol
Exact Mass418.05
IUPAC Name3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole
SMILESFc1ccc(Br)c(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H16BrFN2/c24-20-10-9-14(25)11-17(20)23(18-12-26-21-7-3-1-5-15(18)21)19-13-27-22-8-4-2-6-16(19)22/h1-13,23,26-27H
InChIKeyDKJGLWJUCIRVAY-UHFFFAOYSA-N
XLogP6.73
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.30
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

3,3'-Diindolylmethane
CID 3071
6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indole
CID 10014426
5-Bromotryptamine
CID 77158
5-Fluorotryptamine
CID 164682
2-(6-fluoro-1H-indol-3-yl)ethanamine
CID 854024
2-(1H-indol-3-yl)-2-phenylethan-1-amine
CID 609935
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
3-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 6618861
Eudistomin U
CID 10334023
Indole, 5-bromo-3-(dimethylamino)methyl-
CID 13249
3-Indolecarboxylaldehyde, azine
CID 135400613
3-(1-Methylpyrrolidin-3-yl)-1H-indole
CID 19337

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole (CID 138403042) is 3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole is Fc1ccc(Br)c(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole?
The InChIKey is DKJGLWJUCIRVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN2/c24-20-10-9-14(25)11-17(20)23(18-12-26-21-7-3-1-5-15(18)21)19-13-27-22-8-4-2-6-16(19)22/h1-13,23,26-27H.
What are the key properties of 3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole?
3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole has a molecular weight of 419.30 g/mol, XLogP of 6.73, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)-(1H-indol-3-yl)methyl]-1H-indole is sourced from PubChem (CID 138403042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).