(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide

C27H22N4O3 — CID 138753112

IUPAC(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide
SMILESO=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccccc1)c1ncc[nH]1
InChIInChI=1S/C27H22N4O3/c32-16-22(17-7-3-1-4-8-17)31-26(33)19-11-12-21-20(15-19)24(27(34)30-21)23(25-28-13-14-29-25)18-9-5-2-6-10-18/h1-15,22,32H,16H2,(H,28,29)(H,30,34)(H,31,33)/b24-23-/t22-/m1/s1
InChIKeyZYTOTYXABPGGHD-PDWGEAQMSA-N
MW450.50 g/mol
LogP3.78
Rot. Bonds6

About (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide

(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide (PubChem CID 138753112) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

Compound Name(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide
PubChem CID138753112
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide
SMILESO=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccccc1)c1ncc[nH]1
InChIInChI=1S/C27H22N4O3/c32-16-22(17-7-3-1-4-8-17)31-26(33)19-11-12-21-20(15-19)24(27(34)30-21)23(25-28-13-14-29-25)18-9-5-2-6-10-18/h1-15,22,32H,16H2,(H,28,29)(H,30,34)(H,31,33)/b24-23-/t22-/m1/s1
InChIKeyZYTOTYXABPGGHD-PDWGEAQMSA-N
XLogP3.78
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide
CID 68029231
3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide
CID 127053798
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-3-(1H-imidazol-2-yl)benzamide
CID 46882030
(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-carboxamide
CID 137651940
(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indole-5-carboxamide
CID 137654589
(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indole-5-carboxamide
CID 145949197
(3Z)-3-[(4-cyanophenyl)-(1H-imidazol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide
CID 145949981
(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl-(2-methylphenyl)methylidene]-2-oxo-1H-indole-5-carboxamide
CID 145950938
(3Z)-3-[(2-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide
CID 145951514
(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl-(4-methoxyphenyl)methylidene]-2-oxo-1H-indole-5-carboxamide
CID 145952455
(3Z)-3-[(2-ethyl-1H-imidazol-5-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide
CID 145952528
(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl-(3-methoxyphenyl)methylidene]-2-oxo-1H-indole-5-carboxamide
CID 145952979

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide?
The IUPAC name of (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide (CID 138753112) is (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide.
What is the SMILES notation for (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide?
The canonical SMILES for (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide is O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccccc1)c1ncc[nH]1.
What is the InChIKey of (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide?
The InChIKey is ZYTOTYXABPGGHD-PDWGEAQMSA-N. The full InChI is InChI=1S/C27H22N4O3/c32-16-22(17-7-3-1-4-8-17)31-26(33)19-11-12-21-20(15-19)24(27(34)30-21)23(25-28-13-14-29-25)18-9-5-2-6-10-18/h1-15,22,32H,16H2,(H,28,29)(H,30,34)(H,31,33)/b24-23-/t22-/m1/s1.
What are the key properties of (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide?
(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 138753112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).