tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate

C27H33NO3 — CID 129225199

IUPACtert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(C=O)CCc2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C27H33NO3/c1-26(2,3)21-15-12-19(13-16-21)11-14-20(18-29)23-17-28(25(30)31-27(4,5)6)24-10-8-7-9-22(23)24/h7-10,12-13,15-18,20H,11,14H2,1-6H3
InChIKeyCKGJJBFNGSWJKI-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.64
Rot. Bonds5

About tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate

tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate (PubChem CID 129225199) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate
PubChem CID129225199
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Nametert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(C=O)CCc2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C27H33NO3/c1-26(2,3)21-15-12-19(13-16-21)11-14-20(18-29)23-17-28(25(30)31-27(4,5)6)24-10-8-7-9-22(23)24/h7-10,12-13,15-18,20H,11,14H2,1-6H3
InChIKeyCKGJJBFNGSWJKI-UHFFFAOYSA-N
XLogP6.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
tert-butyl 3-[(R)-amino-[2-(2-hydroxyethyl)phenyl]methyl]indole-1-carboxylate
CID 25257746
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 24720875
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 174538355
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 88559112
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate (CID 129225199) is tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(C=O)CCc2ccc(C(C)(C)C)cc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate?
The InChIKey is CKGJJBFNGSWJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-26(2,3)21-15-12-19(13-16-21)11-14-20(18-29)23-17-28(25(30)31-27(4,5)6)24-10-8-7-9-22(23)24/h7-10,12-13,15-18,20H,11,14H2,1-6H3.
What are the key properties of tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate?
tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate has a molecular weight of 419.57 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-tert-butylphenyl)-1-oxobutan-2-yl]indole-1-carboxylate is sourced from PubChem (CID 129225199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).