2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol

C26H32ClN2O+ — CID 59010173

IUPAC2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
SMILESC=CC(CCl)C1(C)C(/C=C/c2ccc(N(CC)CC)cc2O)=[N+](C)c2ccccc21
InChIInChI=1S/C26H31ClN2O/c1-6-20(18-27)26(4)22-11-9-10-12-23(22)28(5)25(26)16-14-19-13-15-21(17-24(19)30)29(7-2)8-3/h6,9-17,20H,1,7-8,18H2,2-5H3/p+1
InChIKeyJMTMDNHNFJRDRE-UHFFFAOYSA-O
MW424.01 g/mol
LogP5.98
Rot. Bonds8

About 2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol

2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol (PubChem CID 59010173) has the molecular formula C26H32ClN2O+ and a molecular weight of 424.01 g/mol. Its IUPAC name is 2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
PubChem CID59010173
Molecular FormulaC26H32ClN2O+
Molecular Weight424.01 g/mol
Exact Mass423.22
IUPAC Name2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
SMILESC=CC(CCl)C1(C)C(/C=C/c2ccc(N(CC)CC)cc2O)=[N+](C)c2ccccc21
InChIInChI=1S/C26H31ClN2O/c1-6-20(18-27)26(4)22-11-9-10-12-23(22)28(5)25(26)16-14-19-13-15-21(17-24(19)30)29(7-2)8-3/h6,9-17,20H,1,7-8,18H2,2-5H3/p+1
InChIKeyJMTMDNHNFJRDRE-UHFFFAOYSA-O
XLogP5.98
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.01
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol (CID 59010173) is 2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol is C=CC(CCl)C1(C)C(/C=C/c2ccc(N(CC)CC)cc2O)=[N+](C)c2ccccc21.
What is the InChIKey of 2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol?
The InChIKey is JMTMDNHNFJRDRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31ClN2O/c1-6-20(18-27)26(4)22-11-9-10-12-23(22)28(5)25(26)16-14-19-13-15-21(17-24(19)30)29(7-2)8-3/h6,9-17,20H,1,7-8,18H2,2-5H3/p+1.
What are the key properties of 2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol?
2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol has a molecular weight of 424.01 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol is sourced from PubChem (CID 59010173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).