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

C24H23N3O3 — CID 132502974

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)[nH]1
InChIInChI=1S/C24H23N3O3/c1-14-10-15(2)25-21(14)12-19-18-11-17(8-9-20(18)26-24(19)30)23(29)27-22(13-28)16-6-4-3-5-7-16/h3-12,22,25,28H,13H2,1-2H3,(H,26,30)(H,27,29)/b19-12-/t22-/m1/s1
InChIKeyZACPVCGQIBUDSQ-BHSBJAHRSA-N
MW401.47 g/mol
LogP3.59
Rot. Bonds5

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

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide (PubChem CID 132502974) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide
PubChem CID132502974
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)[nH]1
InChIInChI=1S/C24H23N3O3/c1-14-10-15(2)25-21(14)12-19-18-11-17(8-9-20(18)26-24(19)30)23(29)27-22(13-28)16-6-4-3-5-7-16/h3-12,22,25,28H,13H2,1-2H3,(H,26,30)(H,27,29)/b19-12-/t22-/m1/s1
InChIKeyZACPVCGQIBUDSQ-BHSBJAHRSA-N
XLogP3.59
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 5329379
CID 5329379
CID 59529932
CID 59529932
CID 5329157
CID 5329157
CID 5329166
CID 5329166
CID 4795908
CID 4795908
CID 20939971
CID 20939971
CID 20939981
CID 20939981
CID 607870
CID 607870
CID 1576954
CID 1576954
CID 1608595
CID 1608595
CID 3148374
CID 3148374
CID 11738453
CID 11738453

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide (CID 132502974) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide is Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)[nH]1.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide?
The InChIKey is ZACPVCGQIBUDSQ-BHSBJAHRSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-14-10-15(2)25-21(14)12-19-18-11-17(8-9-20(18)26-24(19)30)23(29)27-22(13-28)16-6-4-3-5-7-16/h3-12,22,25,28H,13H2,1-2H3,(H,26,30)(H,27,29)/b19-12-/t22-/m1/s1.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 132502974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).