6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol

C18H13BrF2N2O2 — CID 91097597

IUPAC6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol
SMILESCn1ccc2cc(-n3cc4ccc(OC(F)(F)Br)cc4c3O)ccc21
InChIInChI=1S/C18H13BrF2N2O2/c1-22-7-6-11-8-13(3-5-16(11)22)23-10-12-2-4-14(25-18(19,20)21)9-15(12)17(23)24/h2-10,24H,1H3
InChIKeyUKEQVBRJSWVSNW-UHFFFAOYSA-N
MW407.21 g/mol
LogP5.15
Rot. Bonds3

About 6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol

6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol (PubChem CID 91097597) has the molecular formula C18H13BrF2N2O2 and a molecular weight of 407.21 g/mol. Its IUPAC name is 6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol.

Molecular Properties

Compound Name6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol
PubChem CID91097597
Molecular FormulaC18H13BrF2N2O2
Molecular Weight407.21 g/mol
Exact Mass406.01
IUPAC Name6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol
SMILESCn1ccc2cc(-n3cc4ccc(OC(F)(F)Br)cc4c3O)ccc21
InChIInChI=1S/C18H13BrF2N2O2/c1-22-7-6-11-8-13(3-5-16(11)22)23-10-12-2-4-14(25-18(19,20)21)9-15(12)17(23)24/h2-10,24H,1H3
InChIKeyUKEQVBRJSWVSNW-UHFFFAOYSA-N
XLogP5.15
TPSA39.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.21
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-Benzyl-3-(6-methoxypyridin-3-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118967102
3-[4-(5,6-Dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole
CID 127038823
5-Methoxy-3-[(5-methoxy-1-methyl-indol-3-yl)methyl]-1-methyl-indole
CID 44441479
[3-(6-Methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-2-yl]methanol
CID 118714106
1-Benzyl-6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
CID 56851768
5-Methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indole
CID 86094768
5-Methoxy-1-methyl-3-[2,2,2-trifluoro-1-(5-methoxy-1-methylindol-3-yl)-1-phenylethyl]indole
CID 139095734
1-[[4-(Trifluoromethoxy)phenyl]methyl]-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
CID 56851718
1-[[3-(Trifluoromethoxy)phenyl]methyl]-6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
CID 56851724
1-Benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
CID 56851770
2-[5-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]-N,N-dimethylethanamine
CID 132458686
6-(4-Trifluoromethoxyphenyl)-1-ethyl-1H-indole
CID 22032905

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol?
The IUPAC name of 6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol (CID 91097597) is 6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol.
What is the SMILES notation for 6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol?
The canonical SMILES for 6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol is Cn1ccc2cc(-n3cc4ccc(OC(F)(F)Br)cc4c3O)ccc21.
What is the InChIKey of 6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol?
The InChIKey is UKEQVBRJSWVSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2N2O2/c1-22-7-6-11-8-13(3-5-16(11)22)23-10-12-2-4-14(25-18(19,20)21)9-15(12)17(23)24/h2-10,24H,1H3.
What are the key properties of 6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol?
6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol has a molecular weight of 407.21 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(difluoro)methoxy]-2-(1-methylindol-5-yl)isoindol-1-ol is sourced from PubChem (CID 91097597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).