3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile

C26H24N2S — CID 91231014

IUPAC3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile
SMILESCC(C)(C)c1ccc(Cn2cc(C=C(C#N)c3ccsc3)c3ccccc32)cc1
InChIInChI=1S/C26H24N2S/c1-26(2,3)23-10-8-19(9-11-23)16-28-17-22(24-6-4-5-7-25(24)28)14-21(15-27)20-12-13-29-18-20/h4-14,17-18H,16H2,1-3H3
InChIKeyIIRHGAZGVWSKQF-UHFFFAOYSA-N
MW396.56 g/mol
LogP7.11
Rot. Bonds4

About 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile

3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile (PubChem CID 91231014) has the molecular formula C26H24N2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile
PubChem CID91231014
Molecular FormulaC26H24N2S
Molecular Weight396.56 g/mol
Exact Mass396.17
IUPAC Name3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile
SMILESCC(C)(C)c1ccc(Cn2cc(C=C(C#N)c3ccsc3)c3ccccc32)cc1
InChIInChI=1S/C26H24N2S/c1-26(2,3)23-10-8-19(9-11-23)16-28-17-22(24-6-4-5-7-25(24)28)14-21(15-27)20-12-13-29-18-20/h4-14,17-18H,16H2,1-3H3
InChIKeyIIRHGAZGVWSKQF-UHFFFAOYSA-N
XLogP7.11
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126005354
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2967378
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
CID 126364856
(E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126370897
methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396148
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2959765
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107
2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide
CID 3604032

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile?
The IUPAC name of 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile (CID 91231014) is 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile.
What is the SMILES notation for 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile?
The canonical SMILES for 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile is CC(C)(C)c1ccc(Cn2cc(C=C(C#N)c3ccsc3)c3ccccc32)cc1.
What is the InChIKey of 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile?
The InChIKey is IIRHGAZGVWSKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2S/c1-26(2,3)23-10-8-19(9-11-23)16-28-17-22(24-6-4-5-7-25(24)28)14-21(15-27)20-12-13-29-18-20/h4-14,17-18H,16H2,1-3H3.
What are the key properties of 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile?
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile has a molecular weight of 396.56 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-thiophen-3-ylprop-2-enenitrile is sourced from PubChem (CID 91231014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).