(3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one

C17H14FN3O2 — CID 59959893

IUPAC(3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCc1[nH]cnc1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](C)O)c21
InChIInChI=1S/C17H14FN3O2/c1-9(22)3-4-11-13(18)5-6-14-16(11)12(17(23)21-14)7-15-10(2)19-8-20-15/h5-9,22H,1-2H3,(H,19,20)(H,21,23)/b12-7-/t9-/m0/s1
InChIKeyZBJCMJJOXCHAJD-PPLKPFPSSA-N
MW311.32 g/mol
LogP2.08
Rot. Bonds1

About (3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one

(3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (PubChem CID 59959893) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is (3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
PubChem CID59959893
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name(3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCc1[nH]cnc1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](C)O)c21
InChIInChI=1S/C17H14FN3O2/c1-9(22)3-4-11-13(18)5-6-14-16(11)12(17(23)21-14)7-15-10(2)19-8-20-15/h5-9,22H,1-2H3,(H,19,20)(H,21,23)/b12-7-/t9-/m0/s1
InChIKeyZBJCMJJOXCHAJD-PPLKPFPSSA-N
XLogP2.08
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (CID 59959893) is (3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is Cc1[nH]cnc1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](C)O)c21.
What is the InChIKey of (3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The InChIKey is ZBJCMJJOXCHAJD-PPLKPFPSSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-9(22)3-4-11-13(18)5-6-14-16(11)12(17(23)21-14)7-15-10(2)19-8-20-15/h5-9,22H,1-2H3,(H,19,20)(H,21,23)/b12-7-/t9-/m0/s1.
What are the key properties of (3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
(3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one has a molecular weight of 311.32 g/mol, XLogP of 2.08, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 59959893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).