methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol

C31H38N2O2S — CID 144852310

IUPACmethanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol
SMILESC=C/C=C\C(CCc1ccc2c(c1)c(/C=C/Cc1cccs1)c(/C=C\O)n2CCOC)=C(C)C.[H]N=C
InChIInChI=1S/C30H35NO2S.CH3N/c1-5-6-9-25(23(2)3)15-13-24-14-16-29-28(22-24)27(12-7-10-26-11-8-21-34-26)30(17-19-32)31(29)18-20-33-4;1-2/h5-9,11-12,14,16-17,19,21-22,32H,1,10,13,15,18,20H2,2-4H3;2H,1H2/b9-6-,12-7+,19-17-;
InChIKeyQXWFBBXOPHTBCW-PWPNETGKSA-N
MW502.72 g/mol
LogP8.41
Rot. Bonds12

About methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol

methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol (PubChem CID 144852310) has the molecular formula C31H38N2O2S and a molecular weight of 502.72 g/mol. Its IUPAC name is methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol.

Molecular Properties

Compound Namemethanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol
PubChem CID144852310
Molecular FormulaC31H38N2O2S
Molecular Weight502.72 g/mol
Exact Mass502.27
IUPAC Namemethanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol
SMILESC=C/C=C\C(CCc1ccc2c(c1)c(/C=C/Cc1cccs1)c(/C=C\O)n2CCOC)=C(C)C.[H]N=C
InChIInChI=1S/C30H35NO2S.CH3N/c1-5-6-9-25(23(2)3)15-13-24-14-16-29-28(22-24)27(12-7-10-26-11-8-21-34-26)30(17-19-32)31(29)18-20-33-4;1-2/h5-9,11-12,14,16-17,19,21-22,32H,1,10,13,15,18,20H2,2-4H3;2H,1H2/b9-6-,12-7+,19-17-;
InChIKeyQXWFBBXOPHTBCW-PWPNETGKSA-N
XLogP8.41
TPSA58.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol?
The IUPAC name of methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol (CID 144852310) is methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol.
What is the SMILES notation for methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol?
The canonical SMILES for methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol is C=C/C=C\C(CCc1ccc2c(c1)c(/C=C/Cc1cccs1)c(/C=C\O)n2CCOC)=C(C)C.[H]N=C.
What is the InChIKey of methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol?
The InChIKey is QXWFBBXOPHTBCW-PWPNETGKSA-N. The full InChI is InChI=1S/C30H35NO2S.CH3N/c1-5-6-9-25(23(2)3)15-13-24-14-16-29-28(22-24)27(12-7-10-26-11-8-21-34-26)30(17-19-32)31(29)18-20-33-4;1-2/h5-9,11-12,14,16-17,19,21-22,32H,1,10,13,15,18,20H2,2-4H3;2H,1H2/b9-6-,12-7+,19-17-;.
What are the key properties of methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol?
methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol has a molecular weight of 502.72 g/mol, XLogP of 8.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanimine;(Z)-2-[1-(2-methoxyethyl)-5-[(4Z)-3-propan-2-ylidenehepta-4,6-dienyl]-3-[(E)-3-thiophen-2-ylprop-1-enyl]indol-2-yl]ethenol is sourced from PubChem (CID 144852310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).