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

C20H21FN4O — CID 59970991

IUPAC(3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCCN(CC)CC#Cc1c(F)ccc2c1/C(=C/c1nc[nH]c1C)C(=O)N2
InChIInChI=1S/C20H21FN4O/c1-4-25(5-2)10-6-7-14-16(21)8-9-17-19(14)15(20(26)24-17)11-18-13(3)22-12-23-18/h8-9,11-12H,4-5,10H2,1-3H3,(H,22,23)(H,24,26)/b15-11-
InChIKeySAHWYXBQMKYHOE-PTNGSMBKSA-N
MW352.41 g/mol
LogP3.04
Rot. Bonds4

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

(3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (PubChem CID 59970991) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is (3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
PubChem CID59970991
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name(3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCCN(CC)CC#Cc1c(F)ccc2c1/C(=C/c1nc[nH]c1C)C(=O)N2
InChIInChI=1S/C20H21FN4O/c1-4-25(5-2)10-6-7-14-16(21)8-9-17-19(14)15(20(26)24-17)11-18-13(3)22-12-23-18/h8-9,11-12H,4-5,10H2,1-3H3,(H,22,23)(H,24,26)/b15-11-
InChIKeySAHWYXBQMKYHOE-PTNGSMBKSA-N
XLogP3.04
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.04
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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Related Compounds

(3Z)-4-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 18366121
(3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-ynyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 59959893
(3Z)-5-fluoro-4-[(E)-4-hydroxypent-1-enyl]-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 20667769
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
5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 90921393
(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
3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one
CID 54564021
1-(4-fluorophenyl)-3-[3-[[(3E)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]urea
CID 24961269
(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one
CID 59272746
5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57131127
5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid
CID 73432451

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (CID 59970991) is (3Z)-4-[3-(diethylamino)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-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is CCN(CC)CC#Cc1c(F)ccc2c1/C(=C/c1nc[nH]c1C)C(=O)N2.
What is the InChIKey of (3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The InChIKey is SAHWYXBQMKYHOE-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-4-25(5-2)10-6-7-14-16(21)8-9-17-19(14)15(20(26)24-17)11-18-13(3)22-12-23-18/h8-9,11-12H,4-5,10H2,1-3H3,(H,22,23)(H,24,26)/b15-11-.
What are the key properties of (3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
(3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one has a molecular weight of 352.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[3-(diethylamino)prop-1-ynyl]-5-fluoro-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 59970991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).