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

C19H18FN3O2 — CID 54218134

IUPAC4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCCNCC#Cc1c(F)ccc2c1C(=Cc1[nH]ccc1OC)C(=O)N2
InChIInChI=1S/C19H18FN3O2/c1-3-21-9-4-5-12-14(20)6-7-15-18(12)13(19(24)23-15)11-16-17(25-2)8-10-22-16/h6-8,10-11,21-22H,3,9H2,1-2H3,(H,23,24)
InChIKeyQAQAWDIJSQDHDK-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.62
Rot. Bonds4

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

4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 54218134) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID54218134
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCCNCC#Cc1c(F)ccc2c1C(=Cc1[nH]ccc1OC)C(=O)N2
InChIInChI=1S/C19H18FN3O2/c1-3-21-9-4-5-12-14(20)6-7-15-18(12)13(19(24)23-15)11-16-17(25-2)8-10-22-16/h6-8,10-11,21-22H,3,9H2,1-2H3,(H,23,24)
InChIKeyQAQAWDIJSQDHDK-UHFFFAOYSA-N
XLogP2.62
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 54218134) is 4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is CCNCC#Cc1c(F)ccc2c1C(=Cc1[nH]ccc1OC)C(=O)N2.
What is the InChIKey of 4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is QAQAWDIJSQDHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-3-21-9-4-5-12-14(20)6-7-15-18(12)13(19(24)23-15)11-16-17(25-2)8-10-22-16/h6-8,10-11,21-22H,3,9H2,1-2H3,(H,23,24).
What are the key properties of 4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 339.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 54218134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).