tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate

C24H20N2O2S — CID 156685937

IUPACtert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate
SMILES[C-]#[N+]c1sccc1-c1c(-c2ccccc2)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C24H20N2O2S/c1-24(2,3)28-23(27)26-19-13-9-8-12-17(19)20(18-14-15-29-22(18)25-4)21(26)16-10-6-5-7-11-16/h5-15H,1-3H3
InChIKeyCCLDBLHSTOCRRC-UHFFFAOYSA-N
MW400.50 g/mol
LogP7.37
Rot. Bonds2

About tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate

tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate (PubChem CID 156685937) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate
PubChem CID156685937
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Nametert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate
SMILES[C-]#[N+]c1sccc1-c1c(-c2ccccc2)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C24H20N2O2S/c1-24(2,3)28-23(27)26-19-13-9-8-12-17(19)20(18-14-15-29-22(18)25-4)21(26)16-10-6-5-7-11-16/h5-15H,1-3H3
InChIKeyCCLDBLHSTOCRRC-UHFFFAOYSA-N
XLogP7.37
TPSA35.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate (CID 156685937) is tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate is [C-]#[N+]c1sccc1-c1c(-c2ccccc2)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate?
The InChIKey is CCLDBLHSTOCRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-24(2,3)28-23(27)26-19-13-9-8-12-17(19)20(18-14-15-29-22(18)25-4)21(26)16-10-6-5-7-11-16/h5-15H,1-3H3.
What are the key properties of tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate?
tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 7.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-isocyanothiophen-3-yl)-2-phenylindole-1-carboxylate is sourced from PubChem (CID 156685937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).