5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile

C17H17BrN2O — CID 82696853

IUPAC5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile
SMILESCC1(C)Cc2c(ccn2-c2ccc(Br)cc2C#N)C(O)C1
InChIInChI=1S/C17H17BrN2O/c1-17(2)8-15-13(16(21)9-17)5-6-20(15)14-4-3-12(18)7-11(14)10-19/h3-7,16,21H,8-9H2,1-2H3
InChIKeyKRNNTBBHECIJRO-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.12
Rot. Bonds1

About 5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile

5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile (PubChem CID 82696853) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile
PubChem CID82696853
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile
SMILESCC1(C)Cc2c(ccn2-c2ccc(Br)cc2C#N)C(O)C1
InChIInChI=1S/C17H17BrN2O/c1-17(2)8-15-13(16(21)9-17)5-6-20(15)14-4-3-12(18)7-11(14)10-19/h3-7,16,21H,8-9H2,1-2H3
InChIKeyKRNNTBBHECIJRO-UHFFFAOYSA-N
XLogP4.12
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[5-fluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indol-1-yl]benzonitrile
CID 162383409
2-fluoro-4-[5-fluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indol-1-yl]benzonitrile
CID 166892026
5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
CID 166892046
5-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
CID 166892047
5-[5,5-Difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-2-fluorobenzonitrile
CID 168146844
5-(5,5-Difluoro-4-hydroxy-3,6,6-trimethyl-4,7-dihydroindol-1-yl)-2-fluorobenzonitrile
CID 169991365
4-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile
CID 175399936
4-[5,5-Difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile
CID 175400014
4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile
CID 175400018
(S)-1-(2-(3-Bromo-5-isopropylphenyl)-2-hydroxyethyl)-1H-indole-7-carbonitrile
CID 162405496
1-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indol-4-ol
CID 61970678
1-(3-fluoro-4-methylphenyl)-6,6-dimethyl-5,7-dihydro-4H-indol-4-ol
CID 61970873

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile (CID 82696853) is 5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile is CC1(C)Cc2c(ccn2-c2ccc(Br)cc2C#N)C(O)C1.
What is the InChIKey of 5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile?
The InChIKey is KRNNTBBHECIJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-17(2)8-15-13(16(21)9-17)5-6-20(15)14-4-3-12(18)7-11(14)10-19/h3-7,16,21H,8-9H2,1-2H3.
What are the key properties of 5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile?
5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)benzonitrile is sourced from PubChem (CID 82696853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).