2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide

C24H26ClFN2O3 — CID 87159993

IUPAC2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide
SMILESCOOCc1ccc2c(C3CCCCC3)c(-c3cc(F)ccc3NC(=O)CCl)[nH]c2c1
InChIInChI=1S/C24H26ClFN2O3/c1-30-31-14-15-7-9-18-21(11-15)28-24(23(18)16-5-3-2-4-6-16)19-12-17(26)8-10-20(19)27-22(29)13-25/h7-12,16,28H,2-6,13-14H2,1H3,(H,27,29)
InChIKeyVSDHZAKEUYLMIT-UHFFFAOYSA-N
MW444.93 g/mol
LogP6.28
Rot. Bonds7

About 2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide

2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide (PubChem CID 87159993) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide
PubChem CID87159993
Molecular FormulaC24H26ClFN2O3
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC Name2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide
SMILESCOOCc1ccc2c(C3CCCCC3)c(-c3cc(F)ccc3NC(=O)CCl)[nH]c2c1
InChIInChI=1S/C24H26ClFN2O3/c1-30-31-14-15-7-9-18-21(11-15)28-24(23(18)16-5-3-2-4-6-16)19-12-17(26)8-10-20(19)27-22(29)13-25/h7-12,16,28H,2-6,13-14H2,1H3,(H,27,29)
InChIKeyVSDHZAKEUYLMIT-UHFFFAOYSA-N
XLogP6.28
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate
CID 157150462
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
3-cyclohexyl-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-(methylperoxymethyl)-1H-indole
CID 89290234
methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate
CID 59549050
methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate
CID 934562
2-chloro-N-[4-fluoro-2-(hydroxymethyl)phenyl]acetamide
CID 169107279
methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate
CID 60867845
methyl 2-[[2-(cyclopentylamino)acetyl]amino]-5-fluorobenzoate
CID 60850707
methyl 4-(cyclohexylamino)-7-fluoro-2-oxo-1H-quinoline-3-carboxylate
CID 97032569
1-N-cyclohexyl-4-(methylperoxymethyl)benzene-1,2-diamine
CID 89234319
methyl 5-fluoro-2-[(2-piperidin-4-ylacetyl)amino]benzoate
CID 61030182
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate
CID 68785925

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide (CID 87159993) is 2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide is COOCc1ccc2c(C3CCCCC3)c(-c3cc(F)ccc3NC(=O)CCl)[nH]c2c1.
What is the InChIKey of 2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide?
The InChIKey is VSDHZAKEUYLMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c1-30-31-14-15-7-9-18-21(11-15)28-24(23(18)16-5-3-2-4-6-16)19-12-17(26)8-10-20(19)27-22(29)13-25/h7-12,16,28H,2-6,13-14H2,1H3,(H,27,29).
What are the key properties of 2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide?
2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide has a molecular weight of 444.93 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide is sourced from PubChem (CID 87159993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).