(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol

C21H27FN2O — CID 7296045

IUPAC(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CC=C)Cc1cccn1Cc1ccccc1F
InChIInChI=1S/C21H27FN2O/c1-3-5-11-20(25)17-23(13-4-2)16-19-10-8-14-24(19)15-18-9-6-7-12-21(18)22/h3-4,6-10,12,14,20,25H,1-2,5,11,13,15-17H2/t20-/m0/s1
InChIKeyWRHUEBIBOJWNTO-FQEVSTJZSA-N
MW342.46 g/mol
LogP3.99
Rot. Bonds11

About (2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol

(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol (PubChem CID 7296045) has the molecular formula C21H27FN2O and a molecular weight of 342.46 g/mol. Its IUPAC name is (2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol
PubChem CID7296045
Molecular FormulaC21H27FN2O
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Name(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CC=C)Cc1cccn1Cc1ccccc1F
InChIInChI=1S/C21H27FN2O/c1-3-5-11-20(25)17-23(13-4-2)16-19-10-8-14-24(19)15-18-9-6-7-12-21(18)22/h3-4,6-10,12,14,20,25H,1-2,5,11,13,15-17H2/t20-/m0/s1
InChIKeyWRHUEBIBOJWNTO-FQEVSTJZSA-N
XLogP3.99
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-methoxypropan-2-ol
CID 42794797
1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol
CID 42794798
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7231467
(2R)-1-[cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 7364927
(2S)-1-[cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 7364924
1-[benzyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]propan-2-ol
CID 42794741
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-prop-2-enylamino]propan-2-ol
CID 7338461
1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 42794802
(2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 93116188
1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 42794651
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]butan-2-ol
CID 42794758
(2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
CID 93164306

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol (CID 7296045) is (2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol is C=CCC[C@H](O)CN(CC=C)Cc1cccn1Cc1ccccc1F.
What is the InChIKey of (2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol?
The InChIKey is WRHUEBIBOJWNTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27FN2O/c1-3-5-11-20(25)17-23(13-4-2)16-19-10-8-14-24(19)15-18-9-6-7-12-21(18)22/h3-4,6-10,12,14,20,25H,1-2,5,11,13,15-17H2/t20-/m0/s1.
What are the key properties of (2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol?
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol has a molecular weight of 342.46 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol is sourced from PubChem (CID 7296045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).