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

C18H17FN4O — CID 18366121

IUPAC(3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCc1[nH]cnc1/C=C1\C(=O)Nc2ccc(F)c(C#CCN(C)C)c21
InChIInChI=1S/C18H17FN4O/c1-11-16(21-10-20-11)9-13-17-12(5-4-8-23(2)3)14(19)6-7-15(17)22-18(13)24/h6-7,9-10H,8H2,1-3H3,(H,20,21)(H,22,24)/b13-9-
InChIKeyWAANTXUUSPTNQO-LCYFTJDESA-N
MW324.36 g/mol
LogP2.26
Rot. Bonds2

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

(3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (PubChem CID 18366121) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is (3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
PubChem CID18366121
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name(3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCc1[nH]cnc1/C=C1\C(=O)Nc2ccc(F)c(C#CCN(C)C)c21
InChIInChI=1S/C18H17FN4O/c1-11-16(21-10-20-11)9-13-17-12(5-4-8-23(2)3)14(19)6-7-15(17)22-18(13)24/h6-7,9-10H,8H2,1-3H3,(H,20,21)(H,22,24)/b13-9-
InChIKeyWAANTXUUSPTNQO-LCYFTJDESA-N
XLogP2.26
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
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)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (CID 18366121) is (3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is Cc1[nH]cnc1/C=C1\C(=O)Nc2ccc(F)c(C#CCN(C)C)c21.
What is the InChIKey of (3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The InChIKey is WAANTXUUSPTNQO-LCYFTJDESA-N. The full InChI is InChI=1S/C18H17FN4O/c1-11-16(21-10-20-11)9-13-17-12(5-4-8-23(2)3)14(19)6-7-15(17)22-18(13)24/h6-7,9-10H,8H2,1-3H3,(H,20,21)(H,22,24)/b13-9-.
What are the key properties of (3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
(3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one has a molecular weight of 324.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 18366121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).