1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one

C21H16FNO — CID 102098870

IUPAC1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one
SMILESC#CCC1(CC#C)C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C21H16FNO/c1-3-12-21(13-4-2)18-14-17(22)10-11-19(18)23(20(21)24)15-16-8-6-5-7-9-16/h1-2,5-11,14H,12-13,15H2
InChIKeyYJHBNHPMIBWMGW-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.66
Rot. Bonds4

About 1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one

1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one (PubChem CID 102098870) has the molecular formula C21H16FNO and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one
PubChem CID102098870
Molecular FormulaC21H16FNO
Molecular Weight317.36 g/mol
Exact Mass317.12
IUPAC Name1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one
SMILESC#CCC1(CC#C)C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C21H16FNO/c1-3-12-21(13-4-2)18-14-17(22)10-11-19(18)23(20(21)24)15-16-8-6-5-7-9-16/h1-2,5-11,14H,12-13,15H2
InChIKeyYJHBNHPMIBWMGW-UHFFFAOYSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
1-benzyl-5-fluoro-1',4'-diphenylspiro[indole-3,5'-pyrrolidine]-2,2'-dione
CID 102291883
1'-benzyl-3-(cyclopentanecarbonyl)-5'-fluorospiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839193
1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one
CID 46845735
1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione
CID 86616586
1-benzyl-6-fluoro-4-phenyl-3,4-dihydroquinolin-2-one
CID 102583572
(3S)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenylindol-2-one
CID 95095514
2-(1-benzyl-3,5-dimethyl-2-oxoindol-3-yl)acetonitrile
CID 102395058
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958
3-amino-1-benzyl-6-(4-fluorophenyl)-3-methyl-4H-quinolin-2-one
CID 59983182
1'-benzyl-N-(3-chlorophenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 42839135
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one?
The IUPAC name of 1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one (CID 102098870) is 1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one.
What is the SMILES notation for 1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one?
The canonical SMILES for 1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one is C#CCC1(CC#C)C(=O)N(Cc2ccccc2)c2ccc(F)cc21.
What is the InChIKey of 1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one?
The InChIKey is YJHBNHPMIBWMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO/c1-3-12-21(13-4-2)18-14-17(22)10-11-19(18)23(20(21)24)15-16-8-6-5-7-9-16/h1-2,5-11,14H,12-13,15H2.
What are the key properties of 1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one?
1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one has a molecular weight of 317.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one is sourced from PubChem (CID 102098870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).