(1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

C27H27FIN3O — CID 122232476

IUPAC(1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccc(N)c(I)c1
InChIInChI=1S/C27H27FIN3O/c1-32(14-11-19-4-10-26(31)25(29)16-19)13-2-12-27(22-5-7-23(28)8-6-22)24-9-3-20(17-30)15-21(24)18-33-27/h3-10,15-16H,2,11-14,18,31H2,1H3/t27-/m0/s1
InChIKeyFJEAMWVWKIUSQW-MHZLTWQESA-N
MW555.44 g/mol
LogP5.61
Rot. Bonds8

About (1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

(1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 122232476) has the molecular formula C27H27FIN3O and a molecular weight of 555.44 g/mol. Its IUPAC name is (1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name(1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID122232476
Molecular FormulaC27H27FIN3O
Molecular Weight555.44 g/mol
Exact Mass555.12
IUPAC Name(1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccc(N)c(I)c1
InChIInChI=1S/C27H27FIN3O/c1-32(14-11-19-4-10-26(31)25(29)16-19)13-2-12-27(22-5-7-23(28)8-6-22)24-9-3-20(17-30)15-21(24)18-33-27/h3-10,15-16H,2,11-14,18,31H2,1H3/t27-/m0/s1
InChIKeyFJEAMWVWKIUSQW-MHZLTWQESA-N
XLogP5.61
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-[2-(4-azido-3-(125I)iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 122180526
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
CID 67107999
(1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 122232474
(1S)-1-(4-fluorophenyl)-1-[3-[methyl(trideuterio(111C)methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 11267365
4-(2-aminoethyl)phenol;1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 11374626
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate
CID 71277304
[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid
CID 58600286
(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
CID 71316005
1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 18382423
1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 118461285
tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate
CID 56950404

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of (1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 122232476) is (1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for (1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for (1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccc(N)c(I)c1.
What is the InChIKey of (1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is FJEAMWVWKIUSQW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27FIN3O/c1-32(14-11-19-4-10-26(31)25(29)16-19)13-2-12-27(22-5-7-23(28)8-6-22)24-9-3-20(17-30)15-21(24)18-33-27/h3-10,15-16H,2,11-14,18,31H2,1H3/t27-/m0/s1.
What are the key properties of (1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
(1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 555.44 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[2-(4-amino-3-iodophenyl)ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 122232476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).