tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate

C27H35NO2 — CID 175951991

IUPACtert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc21
InChIInChI=1S/C27H35NO2/c1-25(2,3)19-14-18(15-20(16-19)26(4,5)6)22-17-28(24(29)30-27(7,8)9)23-13-11-10-12-21(22)23/h10-17H,1-9H3
InChIKeyDQUDMSPCTHLLFX-UHFFFAOYSA-N
MW405.58 g/mol
LogP7.69
Rot. Bonds1

About tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate

tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate (PubChem CID 175951991) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
PubChem CID175951991
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Nametert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc21
InChIInChI=1S/C27H35NO2/c1-25(2,3)19-14-18(15-20(16-19)26(4,5)6)22-17-28(24(29)30-27(7,8)9)23-13-11-10-12-21(22)23/h10-17H,1-9H3
InChIKeyDQUDMSPCTHLLFX-UHFFFAOYSA-N
XLogP7.69
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
CID 163971727
CID 163971727
tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
CID 135380466
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate
CID 167219665
tert-butyl 3-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]indole-1-carboxylate
CID 142140134
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate
CID 167219295
tert-butyl 3-(2-methyl-1,3-oxazol-5-yl)indole-1-carboxylate
CID 10979418
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
CID 156694217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate (CID 175951991) is tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc21.
What is the InChIKey of tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate?
The InChIKey is DQUDMSPCTHLLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2/c1-25(2,3)19-14-18(15-20(16-19)26(4,5)6)22-17-28(24(29)30-27(7,8)9)23-13-11-10-12-21(22)23/h10-17H,1-9H3.
What are the key properties of tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate?
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate has a molecular weight of 405.58 g/mol, XLogP of 7.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate is sourced from PubChem (CID 175951991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).