tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate

C25H32N2O4 — CID 87160013

IUPACtert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate
SMILESCOOCc1ccc2c(C3CCCCC3)c(-c3cccn3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C25H32N2O4/c1-25(2,3)31-24(28)27-14-8-11-21(27)23-22(18-9-6-5-7-10-18)19-13-12-17(16-30-29-4)15-20(19)26-23/h8,11-15,18,26H,5-7,9-10,16H2,1-4H3
InChIKeyXAQKJPQNOWHGBF-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.55
Rot. Bonds5

About tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate

tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate (PubChem CID 87160013) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate
PubChem CID87160013
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nametert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate
SMILESCOOCc1ccc2c(C3CCCCC3)c(-c3cccn3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C25H32N2O4/c1-25(2,3)31-24(28)27-14-8-11-21(27)23-22(18-9-6-5-7-10-18)19-13-12-17(16-30-29-4)15-20(19)26-23/h8,11-15,18,26H,5-7,9-10,16H2,1-4H3
InChIKeyXAQKJPQNOWHGBF-UHFFFAOYSA-N
XLogP6.55
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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 tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate (CID 87160013) is tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate is COOCc1ccc2c(C3CCCCC3)c(-c3cccn3C(=O)OC(C)(C)C)[nH]c2c1.
What is the InChIKey of tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate?
The InChIKey is XAQKJPQNOWHGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-25(2,3)31-24(28)27-14-8-11-21(27)23-22(18-9-6-5-7-10-18)19-13-12-17(16-30-29-4)15-20(19)26-23/h8,11-15,18,26H,5-7,9-10,16H2,1-4H3.
What are the key properties of tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate?
tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 87160013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).