2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile

C25H29F2N3O2 — CID 129114780

IUPAC2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile
SMILESCOc1ccc2[nH]cc(C(C)(F)CC(=O)N3CC4CCC(C#N)C5CCC3CC45)c2c1F
InChIInChI=1S/C25H29F2N3O2/c1-25(27,19-12-29-20-7-8-21(32-2)24(26)23(19)20)10-22(31)30-13-15-4-3-14(11-28)17-6-5-16(30)9-18(15)17/h7-8,12,14-18,29H,3-6,9-10,13H2,1-2H3
InChIKeyZHDGNXYNIPOBNT-UHFFFAOYSA-N
MW441.52 g/mol
LogP5.07
Rot. Bonds4

About 2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile

2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile (PubChem CID 129114780) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile.

Molecular Properties

Compound Name2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile
PubChem CID129114780
Molecular FormulaC25H29F2N3O2
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile
SMILESCOc1ccc2[nH]cc(C(C)(F)CC(=O)N3CC4CCC(C#N)C5CCC3CC45)c2c1F
InChIInChI=1S/C25H29F2N3O2/c1-25(27,19-12-29-20-7-8-21(32-2)24(26)23(19)20)10-22(31)30-13-15-4-3-14(11-28)17-6-5-16(30)9-18(15)17/h7-8,12,14-18,29H,3-6,9-10,13H2,1-2H3
InChIKeyZHDGNXYNIPOBNT-UHFFFAOYSA-N
XLogP5.07
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 129115303
(2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate
CID 172506108
4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile
CID 126591975
3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 129115223
2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile
CID 129113754
[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 56865227
N-[2-(5-methoxy-1H-indol-3-yl)-2-methylpropyl]cyclopropanecarboxamide
CID 113084339
(3R,4R)-4-cyclopropyl-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979977
2-(5-fluoro-1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 113209925
tert-butyl 4-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582609
2-(4-fluoro-5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 10082834
1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one
CID 129114771

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile?
The IUPAC name of 2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile (CID 129114780) is 2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile.
What is the SMILES notation for 2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile?
The canonical SMILES for 2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile is COc1ccc2[nH]cc(C(C)(F)CC(=O)N3CC4CCC(C#N)C5CCC3CC45)c2c1F.
What is the InChIKey of 2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile?
The InChIKey is ZHDGNXYNIPOBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-25(27,19-12-29-20-7-8-21(32-2)24(26)23(19)20)10-22(31)30-13-15-4-3-14(11-28)17-6-5-16(30)9-18(15)17/h7-8,12,14-18,29H,3-6,9-10,13H2,1-2H3.
What are the key properties of 2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile?
2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile has a molecular weight of 441.52 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile is sourced from PubChem (CID 129114780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).