5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

C21H20FN3O3 — CID 54493693

IUPAC5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CCN3CC[C@H](O)C3)c21
InChIInChI=1S/C21H20FN3O3/c1-28-19-6-8-23-18(19)11-15-20-14(3-2-9-25-10-7-13(26)12-25)16(22)4-5-17(20)24-21(15)27/h4-6,8,11,13,23,26H,7,9-10,12H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyXXONGAHQLSUUEO-ZDUSSCGKSA-N
MW381.41 g/mol
LogP2.07
Rot. Bonds3

About 5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 54493693) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID54493693
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CCN3CC[C@H](O)C3)c21
InChIInChI=1S/C21H20FN3O3/c1-28-19-6-8-23-18(19)11-15-20-14(3-2-9-25-10-7-13(26)12-25)16(22)4-5-17(20)24-21(15)27/h4-6,8,11,13,23,26H,7,9-10,12H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyXXONGAHQLSUUEO-ZDUSSCGKSA-N
XLogP2.07
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54218134
(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
5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid
CID 73432451
methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate
CID 20667780
(3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 23645064
3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate
CID 59959884
(3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 10385282
2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide
CID 18363921
5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;hydrochloride
CID 142651458
8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
CID 54185167
(3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 18366121
3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one
CID 54317034

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 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) is 5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CCN3CC[C@H](O)C3)c21.
What is the InChIKey of 5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is XXONGAHQLSUUEO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-28-19-6-8-23-18(19)11-15-20-14(3-2-9-25-10-7-13(26)12-25)16(22)4-5-17(20)24-21(15)27/h4-6,8,11,13,23,26H,7,9-10,12H2,1H3,(H,24,27)/t13-/m0/s1.
What are the key properties of 5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 381.41 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 54493693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).