5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol

C20H21BrN2O3 — CID 135575192

IUPAC5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol
SMILESCc1ccc(C(C)C)c(OCCn2c(O)c(N=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C20H21BrN2O3/c1-12(2)15-6-4-13(3)10-18(15)26-9-8-23-17-7-5-14(21)11-16(17)19(22-25)20(23)24/h4-7,10-12,24H,8-9H2,1-3H3
InChIKeyICZBNGDOMJGKFL-UHFFFAOYSA-N
MW417.30 g/mol
LogP6.02
Rot. Bonds6

About 5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol

5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol (PubChem CID 135575192) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol.

Molecular Properties

Compound Name5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol
PubChem CID135575192
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol
SMILESCc1ccc(C(C)C)c(OCCn2c(O)c(N=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C20H21BrN2O3/c1-12(2)15-6-4-13(3)10-18(15)26-9-8-23-17-7-5-14(21)11-16(17)19(22-25)20(23)24/h4-7,10-12,24H,8-9H2,1-3H3
InChIKeyICZBNGDOMJGKFL-UHFFFAOYSA-N
XLogP6.02
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.30
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol
CID 135575141
1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3823384
N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 2321334
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
methyl N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]carbamate
CID 4280995
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6869999
N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20989155
2-(4-bromo-2-chlorophenoxy)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 4633044
4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009411
N-[1-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 3490027
5-bromo-2-hydroxy-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminobenzamide
CID 4503174

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol?
The IUPAC name of 5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol (CID 135575192) is 5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol.
What is the SMILES notation for 5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol?
The canonical SMILES for 5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol is Cc1ccc(C(C)C)c(OCCn2c(O)c(N=O)c3cc(Br)ccc32)c1.
What is the InChIKey of 5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol?
The InChIKey is ICZBNGDOMJGKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-12(2)15-6-4-13(3)10-18(15)26-9-8-23-17-7-5-14(21)11-16(17)19(22-25)20(23)24/h4-7,10-12,24H,8-9H2,1-3H3.
What are the key properties of 5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol?
5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol has a molecular weight of 417.30 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol is sourced from PubChem (CID 135575192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).