(2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide

C21H20N4O3 — CID 18667398

IUPAC(2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide
SMILESCOc1ccc2[nH]cc(/C=C3/C(=O)Nc4cc(NC(=O)[C@H](C)N)ccc43)c2c1
InChIInChI=1S/C21H20N4O3/c1-11(22)20(26)24-13-3-5-15-17(21(27)25-19(15)8-13)7-12-10-23-18-6-4-14(28-2)9-16(12)18/h3-11,23H,22H2,1-2H3,(H,24,26)(H,25,27)/b17-7+/t11-/m0/s1
InChIKeyWMUQFVYRCZAOBJ-MIUNIBSDSA-N
MW376.42 g/mol
LogP2.95
Rot. Bonds4

About (2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide

(2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide (PubChem CID 18667398) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide
PubChem CID18667398
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide
SMILESCOc1ccc2[nH]cc(/C=C3/C(=O)Nc4cc(NC(=O)[C@H](C)N)ccc43)c2c1
InChIInChI=1S/C21H20N4O3/c1-11(22)20(26)24-13-3-5-15-17(21(27)25-19(15)8-13)7-12-10-23-18-6-4-14(28-2)9-16(12)18/h3-11,23H,22H2,1-2H3,(H,24,26)(H,25,27)/b17-7+/t11-/m0/s1
InChIKeyWMUQFVYRCZAOBJ-MIUNIBSDSA-N
XLogP2.95
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide (CID 18667398) is (2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide is COc1ccc2[nH]cc(/C=C3/C(=O)Nc4cc(NC(=O)[C@H](C)N)ccc43)c2c1.
What is the InChIKey of (2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide?
The InChIKey is WMUQFVYRCZAOBJ-MIUNIBSDSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-11(22)20(26)24-13-3-5-15-17(21(27)25-19(15)8-13)7-12-10-23-18-6-4-14(28-2)9-16(12)18/h3-11,23H,22H2,1-2H3,(H,24,26)(H,25,27)/b17-7+/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide?
(2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide has a molecular weight of 376.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3E)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-6-yl]propanamide is sourced from PubChem (CID 18667398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).