5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole

C18H15BrF2N2O — CID 91399090

IUPAC5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole
SMILESCn1ccc2cc(N3Cc4ccc(OC(F)(F)Br)cc4C3)ccc21
InChIInChI=1S/C18H15BrF2N2O/c1-22-7-6-12-8-15(3-5-17(12)22)23-10-13-2-4-16(9-14(13)11-23)24-18(19,20)21/h2-9H,10-11H2,1H3
InChIKeyWPHNBNMTRLRYDG-UHFFFAOYSA-N
MW393.23 g/mol
LogP5.02
Rot. Bonds3

About 5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole

5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole (PubChem CID 91399090) has the molecular formula C18H15BrF2N2O and a molecular weight of 393.23 g/mol. Its IUPAC name is 5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole.

Molecular Properties

Compound Name5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole
PubChem CID91399090
Molecular FormulaC18H15BrF2N2O
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole
SMILESCn1ccc2cc(N3Cc4ccc(OC(F)(F)Br)cc4C3)ccc21
InChIInChI=1S/C18H15BrF2N2O/c1-22-7-6-12-8-15(3-5-17(12)22)23-10-13-2-4-16(9-14(13)11-23)24-18(19,20)21/h2-9H,10-11H2,1H3
InChIKeyWPHNBNMTRLRYDG-UHFFFAOYSA-N
XLogP5.02
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.23
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Methyl-5-benzyloxyindole
CID 259196
2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 56640861
[2-(1-Benzyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 3028929
[2-(5-Methoxy-1-methyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 44263956
[2-(1-Ethyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine (1.5C2H2O4)
CID 10800458
[2-(1-Isopropyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine(C4H4O4)
CID 10825266
5-methoxy-1-methyl-1H-indole
CID 819864
2-(5-methoxy-1-propylindol-3-yl)-N,N-dimethylethanamine
CID 10777767
2-(1-Benzyl-5-methoxy-1H-indol-3-yl)-1-methyl-ethylamine
CID 14739628
(E)-4-(2-(5-methoxy-1-methyl-1H-indol-3-yl)vinyl)-1-methylpyridin-1-ium iodide
CID 24761063
[2-(5-Methoxy-1-phenyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 44327972
2-(1-(4-methoxybenzyl)-1H-indol-3-yl)-N,N-dimethylethanamine
CID 44438728

Frequently Asked Questions

What is the IUPAC name of 5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole?
The IUPAC name of 5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole (CID 91399090) is 5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole.
What is the SMILES notation for 5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole?
The canonical SMILES for 5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole is Cn1ccc2cc(N3Cc4ccc(OC(F)(F)Br)cc4C3)ccc21.
What is the InChIKey of 5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole?
The InChIKey is WPHNBNMTRLRYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N2O/c1-22-7-6-12-8-15(3-5-17(12)22)23-10-13-2-4-16(9-14(13)11-23)24-18(19,20)21/h2-9H,10-11H2,1H3.
What are the key properties of 5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole?
5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole has a molecular weight of 393.23 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole is sourced from PubChem (CID 91399090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).