(3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

C20H20FN3O4 — CID 23645078

IUPAC(3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](CO)NCCO)c21
InChIInChI=1S/C20H20FN3O4/c1-28-18-6-7-23-17(18)10-14-19-13(3-2-12(11-26)22-8-9-25)15(21)4-5-16(19)24-20(14)27/h4-7,10,12,22-23,25-26H,8-9,11H2,1H3,(H,24,27)/b14-10-/t12-/m1/s1
InChIKeyLICPCHXULHJNTF-XTCQQWIJSA-N
MW385.40 g/mol
LogP0.95
Rot. Bonds6

About (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

(3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 23645078) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID23645078
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name(3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](CO)NCCO)c21
InChIInChI=1S/C20H20FN3O4/c1-28-18-6-7-23-17(18)10-14-19-13(3-2-12(11-26)22-8-9-25)15(21)4-5-16(19)24-20(14)27/h4-7,10,12,22-23,25-26H,8-9,11H2,1H3,(H,24,27)/b14-10-/t12-/m1/s1
InChIKeyLICPCHXULHJNTF-XTCQQWIJSA-N
XLogP0.95
TPSA106.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54218134
5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54493693
methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate
CID 20667780
5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid
CID 73432451
2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide
CID 18363921
ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 160872635
5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;hydrochloride
CID 142651458
3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate
CID 59959884
(3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 59959893
4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54534199
3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one
CID 54317034
(3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one
CID 59959936

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 23645078) is (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](CO)NCCO)c21.
What is the InChIKey of (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is LICPCHXULHJNTF-XTCQQWIJSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-28-18-6-7-23-17(18)10-14-19-13(3-2-12(11-26)22-8-9-25)15(21)4-5-16(19)24-20(14)27/h4-7,10,12,22-23,25-26H,8-9,11H2,1H3,(H,24,27)/b14-10-/t12-/m1/s1.
What are the key properties of (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
(3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 385.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 23645078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).