3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol

C22H20BrNO — CID 165437801

IUPAC3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol
SMILESCC(C)(C)c1[nH]c2ccccc2c1-c1c(O)c(Br)cc2ccccc12
InChIInChI=1S/C22H20BrNO/c1-22(2,3)21-19(15-10-6-7-11-17(15)24-21)18-14-9-5-4-8-13(14)12-16(23)20(18)25/h4-12,24-25H,1-3H3
InChIKeySGPXOIQNYIFOOW-UHFFFAOYSA-N
MW394.31 g/mol
LogP6.75
Rot. Bonds1

About 3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol

3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol (PubChem CID 165437801) has the molecular formula C22H20BrNO and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol.

Molecular Properties

Compound Name3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol
PubChem CID165437801
Molecular FormulaC22H20BrNO
Molecular Weight394.31 g/mol
Exact Mass393.07
IUPAC Name3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol
SMILESCC(C)(C)c1[nH]c2ccccc2c1-c1c(O)c(Br)cc2ccccc12
InChIInChI=1S/C22H20BrNO/c1-22(2,3)21-19(15-10-6-7-11-17(15)24-21)18-14-9-5-4-8-13(14)12-16(23)20(18)25/h4-12,24-25H,1-3H3
InChIKeySGPXOIQNYIFOOW-UHFFFAOYSA-N
XLogP6.75
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.31
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101402327
(2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate
CID 165437789
3-bromo-1-[3-bromo-2-[2-[2-[2-[2-[3-bromo-1-(3-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]naphthalen-2-ol
CID 66557323
2,3-ditert-butyl-1H-indole
CID 22374639
1-bromo-3-tert-butylnaphthalen-2-ol
CID 164578016
3-bromo-1-(2-hydroxy-3-methoxy-5-methylphenyl)naphthalen-2-ol
CID 134955568
2-bromo-4-tert-butylnaphthalen-1-ol
CID 166610565
3-bromo-2-phenylnaphthalen-1-ol
CID 121316488
3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 71141865
4-bromo-2-[[1-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-tert-butylphenol
CID 136702081
1-(2-hydroxy-3-iodonaphthalen-1-yl)-3-iodonaphthalen-2-ol
CID 171920783
3-bromo-1-(3-bromo-2-hydroxy-6-iodonaphthalen-1-yl)-6-iodonaphthalen-2-ol
CID 101493673

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol?
The IUPAC name of 3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol (CID 165437801) is 3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol.
What is the SMILES notation for 3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol?
The canonical SMILES for 3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol is CC(C)(C)c1[nH]c2ccccc2c1-c1c(O)c(Br)cc2ccccc12.
What is the InChIKey of 3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol?
The InChIKey is SGPXOIQNYIFOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO/c1-22(2,3)21-19(15-10-6-7-11-17(15)24-21)18-14-9-5-4-8-13(14)12-16(23)20(18)25/h4-12,24-25H,1-3H3.
What are the key properties of 3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol?
3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol has a molecular weight of 394.31 g/mol, XLogP of 6.75, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol is sourced from PubChem (CID 165437801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).