2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol

C55H57I2N5O10 — CID 158443851

IUPAC2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol
SMILESC=CCO.Cc1ccc(C#Cc2ccc(CN3OCC(CO)C3C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1.O=C(O)/C=[N+](\[O-])Cc1ccc(I)cc1.O=C1OCC2CON(Cc3ccc(I)cc3)C12
InChIInChI=1S/C31H31N3O3.C12H12INO3.C9H8INO3.C3H6O/c1-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)19-34-30(27(20-35)21-37-34)31(36)32-17-16-26-18-33-29-5-3-2-4-28(26)29;13-10-3-1-8(2-4-10)5-14-11-9(7-17-14)6-16-12(11)15;10-8-3-1-7(2-4-8)5-11(14)6-9(12)13;1-2-3-4/h2-9,12-15,18,27,30,33,35H,16-17,19-21H2,1H3,(H,32,36);1-4,9,11H,5-7H2;1-4,6H,5H2,(H,12,13);2,4H,1,3H2/b;;11-6-;
InChIKeyHDDKLUYRNQTNKT-NGHXPDMUSA-N
MW1201.89 g/mol
LogP7.16
Rot. Bonds13

About 2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol

2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol (PubChem CID 158443851) has the molecular formula C55H57I2N5O10 and a molecular weight of 1201.89 g/mol. Its IUPAC name is 2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol.

Molecular Properties

Compound Name2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol
PubChem CID158443851
Molecular FormulaC55H57I2N5O10
Molecular Weight1201.89 g/mol
Exact Mass1201.22
IUPAC Name2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol
SMILESC=CCO.Cc1ccc(C#Cc2ccc(CN3OCC(CO)C3C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1.O=C(O)/C=[N+](\[O-])Cc1ccc(I)cc1.O=C1OCC2CON(Cc3ccc(I)cc3)C12
InChIInChI=1S/C31H31N3O3.C12H12INO3.C9H8INO3.C3H6O/c1-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)19-34-30(27(20-35)21-37-34)31(36)32-17-16-26-18-33-29-5-3-2-4-28(26)29;13-10-3-1-8(2-4-10)5-14-11-9(7-17-14)6-16-12(11)15;10-8-3-1-7(2-4-8)5-11(14)6-9(12)13;1-2-3-4/h2-9,12-15,18,27,30,33,35H,16-17,19-21H2,1H3,(H,32,36);1-4,9,11H,5-7H2;1-4,6H,5H2,(H,12,13);2,4H,1,3H2/b;;11-6-;
InChIKeyHDDKLUYRNQTNKT-NGHXPDMUSA-N
XLogP7.16
TPSA199.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.89
LogP ≤ 57.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-[(dimethylamino)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;(3S,4S)-4-formyl-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;methane
CID 159524436
(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
CID 58593160
(3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 143170863
(3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 162295176
(3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 58593156
(3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane
CID 158975767
(1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol
CID 58593181
(3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 58593184
(3R,4S,5R)-5-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-2-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 58593212
(3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41063066
N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-ynamide
CID 134217339
(3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
CID 90723947

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol?
The IUPAC name of 2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol (CID 158443851) is 2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol.
What is the SMILES notation for 2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol?
The canonical SMILES for 2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol is C=CCO.Cc1ccc(C#Cc2ccc(CN3OCC(CO)C3C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1.O=C(O)/C=[N+](\[O-])Cc1ccc(I)cc1.O=C1OCC2CON(Cc3ccc(I)cc3)C12.
What is the InChIKey of 2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol?
The InChIKey is HDDKLUYRNQTNKT-NGHXPDMUSA-N. The full InChI is InChI=1S/C31H31N3O3.C12H12INO3.C9H8INO3.C3H6O/c1-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)19-34-30(27(20-35)21-37-34)31(36)32-17-16-26-18-33-29-5-3-2-4-28(26)29;13-10-3-1-8(2-4-10)5-14-11-9(7-17-14)6-16-12(11)15;10-8-3-1-7(2-4-8)5-11(14)6-9(12)13;1-2-3-4/h2-9,12-15,18,27,30,33,35H,16-17,19-21H2,1H3,(H,32,36);1-4,9,11H,5-7H2;1-4,6H,5H2,(H,12,13);2,4H,1,3H2/b;;11-6-;.
What are the key properties of 2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol?
2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol has a molecular weight of 1201.89 g/mol, XLogP of 7.16, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol is sourced from PubChem (CID 158443851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).