but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile

C22H27FN2O5 — CID 69350206

IUPACbut-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile
SMILESCN1CCC(C2(O)c3c(C#N)ccc(F)c3CC2(C)C)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H23FN2O.C4H4O4/c1-17(2)10-14-15(19)5-4-12(11-20)16(14)18(17,22)13-6-8-21(3)9-7-13;5-3(6)1-2-4(7)8/h4-5,13,22H,6-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJZVJARUZCIPKRJ-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.52
Rot. Bonds3

About but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile

but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile (PubChem CID 69350206) has the molecular formula C22H27FN2O5 and a molecular weight of 418.47 g/mol. Its IUPAC name is but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile.

Molecular Properties

Compound Namebut-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile
PubChem CID69350206
Molecular FormulaC22H27FN2O5
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Namebut-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile
SMILESCN1CCC(C2(O)c3c(C#N)ccc(F)c3CC2(C)C)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H23FN2O.C4H4O4/c1-17(2)10-14-15(19)5-4-12(11-20)16(14)18(17,22)13-6-8-21(3)9-7-13;5-3(6)1-2-4(7)8/h4-5,13,22H,6-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJZVJARUZCIPKRJ-UHFFFAOYSA-N
XLogP2.52
TPSA121.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951140
7-ethenyl-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951028
7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile
CID 140519030
4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid
CID 91367169
4,6-difluoro-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951210
8-bromo-5-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3,4-dihydronaphthalen-1-ol
CID 58950910
4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951142
6-(chloromethyl)-4-fluoro-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol;hydrochloride
CID 69350618
7-ethyl-5-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 69351084
7-fluoro-6-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951058
4-bromo-6-fluoro-2,2,5-trimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58950909
but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile
CID 70340181

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile?
The IUPAC name of but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile (CID 69350206) is but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile.
What is the SMILES notation for but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile?
The canonical SMILES for but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile is CN1CCC(C2(O)c3c(C#N)ccc(F)c3CC2(C)C)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile?
The InChIKey is JZVJARUZCIPKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O.C4H4O4/c1-17(2)10-14-15(19)5-4-12(11-20)16(14)18(17,22)13-6-8-21(3)9-7-13;5-3(6)1-2-4(7)8/h4-5,13,22H,6-10H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile?
but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile has a molecular weight of 418.47 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile is sourced from PubChem (CID 69350206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).