2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile

C32H24BrN5O2 — CID 159785226

IUPAC2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile
SMILESCN(C)c1c(C#N)c2ccccc2n1-c1ccc(O)cc1.N#Cc1c(Br)n(-c2ccc(O)cc2)c2ccccc12
InChIInChI=1S/C17H15N3O.C15H9BrN2O/c1-19(2)17-15(11-18)14-5-3-4-6-16(14)20(17)12-7-9-13(21)10-8-12;16-15-13(9-17)12-3-1-2-4-14(12)18(15)10-5-7-11(19)8-6-10/h3-10,21H,1-2H3;1-8,19H
InChIKeyNHWBKAHYQMYMOZ-UHFFFAOYSA-N
MW590.48 g/mol
LogP7.24
Rot. Bonds3

About 2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile

2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile (PubChem CID 159785226) has the molecular formula C32H24BrN5O2 and a molecular weight of 590.48 g/mol. Its IUPAC name is 2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile
PubChem CID159785226
Molecular FormulaC32H24BrN5O2
Molecular Weight590.48 g/mol
Exact Mass589.11
IUPAC Name2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile
SMILESCN(C)c1c(C#N)c2ccccc2n1-c1ccc(O)cc1.N#Cc1c(Br)n(-c2ccc(O)cc2)c2ccccc12
InChIInChI=1S/C17H15N3O.C15H9BrN2O/c1-19(2)17-15(11-18)14-5-3-4-6-16(14)20(17)12-7-9-13(21)10-8-12;16-15-13(9-17)12-3-1-2-4-14(12)18(15)10-5-7-11(19)8-6-10/h3-10,21H,1-2H3;1-8,19H
InChIKeyNHWBKAHYQMYMOZ-UHFFFAOYSA-N
XLogP7.24
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(dimethylamino)-1-(2-fluoro-4-hydroxyphenyl)indole-3-carbonitrile
CID 66898110
2-bromo-1-(4-methoxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide;2-(4-fluorophenoxy)-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(4-fluorophenoxy)-1-(4-methoxyphenyl)indole-3-carbonitrile
CID 172971897
1-(4-hydroxyphenyl)-2-phenylindole-3-carbonitrile;1-(4-hydroxyphenyl)-2-phenylindole-3-carboxamide;methanol
CID 161179292
1-(3-chloro-4-hydroxyphenyl)-2-phenylindole-3-carbonitrile
CID 66885885
1-(4-hydroxyphenyl)-2-methylindole-3-carbaldehyde
CID 87772568
2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 164744316
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298
4-[2-[bis(ethenyl)amino]-3-(hydroxyiminomethyl)indol-1-yl]phenol
CID 143959197
1-(4-hydroxyphenyl)-2-prop-1-ynylindole-3-carboxylic acid
CID 142763531
2,3,4-tri(carbazol-9-yl)-9-phenylcarbazole-1-carbonitrile
CID 155131709
2-[(E)-but-2-en-2-yl]-1-(4-hydroxyphenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 67114650
1-acetyl-2-chloroindole-3-carbonitrile
CID 67060642

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile?
The IUPAC name of 2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile (CID 159785226) is 2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile.
What is the SMILES notation for 2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile?
The canonical SMILES for 2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile is CN(C)c1c(C#N)c2ccccc2n1-c1ccc(O)cc1.N#Cc1c(Br)n(-c2ccc(O)cc2)c2ccccc12.
What is the InChIKey of 2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile?
The InChIKey is NHWBKAHYQMYMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O.C15H9BrN2O/c1-19(2)17-15(11-18)14-5-3-4-6-16(14)20(17)12-7-9-13(21)10-8-12;16-15-13(9-17)12-3-1-2-4-14(12)18(15)10-5-7-11(19)8-6-10/h3-10,21H,1-2H3;1-8,19H.
What are the key properties of 2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile?
2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile has a molecular weight of 590.48 g/mol, XLogP of 7.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-hydroxyphenyl)indole-3-carbonitrile;2-(dimethylamino)-1-(4-hydroxyphenyl)indole-3-carbonitrile is sourced from PubChem (CID 159785226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).