tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate

C27H29NO2 — CID 102526802

IUPACtert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate
SMILESCC(C)Cc1c(C#Cc2ccccc2)cc(-c2ccccc2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C27H29NO2/c1-20(2)18-24-23(17-16-21-12-8-6-9-13-21)19-25(22-14-10-7-11-15-22)28(24)26(29)30-27(3,4)5/h6-15,19-20H,18H2,1-5H3
InChIKeyPMQRLMKKFJXILF-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.54
Rot. Bonds3

About tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate

tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate (PubChem CID 102526802) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate
PubChem CID102526802
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Nametert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate
SMILESCC(C)Cc1c(C#Cc2ccccc2)cc(-c2ccccc2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C27H29NO2/c1-20(2)18-24-23(17-16-21-12-8-6-9-13-21)19-25(22-14-10-7-11-15-22)28(24)26(29)30-27(3,4)5/h6-15,19-20H,18H2,1-5H3
InChIKeyPMQRLMKKFJXILF-UHFFFAOYSA-N
XLogP6.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate
CID 101458521
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
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CID 11531177
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate
CID 102110847
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate
CID 162678728
tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate
CID 19022859
tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate
CID 42873977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate (CID 102526802) is tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate is CC(C)Cc1c(C#Cc2ccccc2)cc(-c2ccccc2)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate?
The InChIKey is PMQRLMKKFJXILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-20(2)18-24-23(17-16-21-12-8-6-9-13-21)19-25(22-14-10-7-11-15-22)28(24)26(29)30-27(3,4)5/h6-15,19-20H,18H2,1-5H3.
What are the key properties of tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate?
tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate has a molecular weight of 399.53 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate is sourced from PubChem (CID 102526802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).