2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline

C22H25FN2O2 — CID 88586302

IUPAC2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline
SMILESCOOCc1ccc2c(C3CCCCC3)c(-c3cc(F)ccc3N)[nH]c2c1
InChIInChI=1S/C22H25FN2O2/c1-26-27-13-14-7-9-17-20(11-14)25-22(18-12-16(23)8-10-19(18)24)21(17)15-5-3-2-4-6-15/h7-12,15,25H,2-6,13,24H2,1H3
InChIKeyHTVAUTWQDXAEQQ-UHFFFAOYSA-N
MW368.45 g/mol
LogP5.68
Rot. Bonds5

About 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline

2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline (PubChem CID 88586302) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline
PubChem CID88586302
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline
SMILESCOOCc1ccc2c(C3CCCCC3)c(-c3cc(F)ccc3N)[nH]c2c1
InChIInChI=1S/C22H25FN2O2/c1-26-27-13-14-7-9-17-20(11-14)25-22(18-12-16(23)8-10-19(18)24)21(17)15-5-3-2-4-6-15/h7-12,15,25H,2-6,13,24H2,1H3
InChIKeyHTVAUTWQDXAEQQ-UHFFFAOYSA-N
XLogP5.68
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline?
The IUPAC name of 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline (CID 88586302) is 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline.
What is the SMILES notation for 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline?
The canonical SMILES for 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline is COOCc1ccc2c(C3CCCCC3)c(-c3cc(F)ccc3N)[nH]c2c1.
What is the InChIKey of 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline?
The InChIKey is HTVAUTWQDXAEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-26-27-13-14-7-9-17-20(11-14)25-22(18-12-16(23)8-10-19(18)24)21(17)15-5-3-2-4-6-15/h7-12,15,25H,2-6,13,24H2,1H3.
What are the key properties of 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline?
2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline has a molecular weight of 368.45 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluoroaniline is sourced from PubChem (CID 88586302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).