2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol

C34H44F3N2O2+ — CID 76697698

IUPAC2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
SMILESC=CCC1(C)C(C=Cc2ccc(N(CC)CC)cc2O)=[N+](CCCCC2CCCC2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C34H43F3N2O2/c1-5-21-33(4)29-24-28(41-34(35,36)37)18-19-30(29)39(22-11-10-14-25-12-8-9-13-25)32(33)20-16-26-15-17-27(23-31(26)40)38(6-2)7-3/h5,15-20,23-25H,1,6-14,21-22H2,2-4H3/p+1
InChIKeyPADRWDHTSLBMGJ-UHFFFAOYSA-O
MW569.73 g/mol
LogP9.14
Rot. Bonds13

About 2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol

2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol (PubChem CID 76697698) has the molecular formula C34H44F3N2O2+ and a molecular weight of 569.73 g/mol. Its IUPAC name is 2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
PubChem CID76697698
Molecular FormulaC34H44F3N2O2+
Molecular Weight569.73 g/mol
Exact Mass569.33
IUPAC Name2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
SMILESC=CCC1(C)C(C=Cc2ccc(N(CC)CC)cc2O)=[N+](CCCCC2CCCC2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C34H43F3N2O2/c1-5-21-33(4)29-24-28(41-34(35,36)37)18-19-30(29)39(22-11-10-14-25-12-8-9-13-25)32(33)20-16-26-15-17-27(23-31(26)40)38(6-2)7-3/h5,15-20,23-25H,1,6-14,21-22H2,2-4H3/p+1
InChIKeyPADRWDHTSLBMGJ-UHFFFAOYSA-O
XLogP9.14
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 76697671
5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol
CID 58992000
2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
CID 59010173
2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile
CID 118369339
N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline iodide
CID 161183623
5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
CID 155164284
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride
CID 171245477
3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58992086
3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid
CID 23390578
3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile
CID 169484508
5-(diethylamino)-2-[[4-(difluoromethoxy)phenyl]iminomethyl]phenol
CID 135774334

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol (CID 76697698) is 2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol is C=CCC1(C)C(C=Cc2ccc(N(CC)CC)cc2O)=[N+](CCCCC2CCCC2)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol?
The InChIKey is PADRWDHTSLBMGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H43F3N2O2/c1-5-21-33(4)29-24-28(41-34(35,36)37)18-19-30(29)39(22-11-10-14-25-12-8-9-13-25)32(33)20-16-26-15-17-27(23-31(26)40)38(6-2)7-3/h5,15-20,23-25H,1,6-14,21-22H2,2-4H3/p+1.
What are the key properties of 2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol?
2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol has a molecular weight of 569.73 g/mol, XLogP of 9.14, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-cyclopentylbutyl)-3-methyl-3-prop-2-enyl-5-(trifluoromethoxy)indol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol is sourced from PubChem (CID 76697698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).