3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one

C26H31FN4O — CID 123368041

IUPAC3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one
SMILESCCCc1c(-c2cnn(C)c2)ccc(CN2C(=O)C(CC)(CNC)c3ccccc32)c1F
InChIInChI=1S/C26H31FN4O/c1-5-9-21-20(19-14-29-30(4)15-19)13-12-18(24(21)27)16-31-23-11-8-7-10-22(23)26(6-2,17-28-3)25(31)32/h7-8,10-15,28H,5-6,9,16-17H2,1-4H3
InChIKeyZKRWTQZZSJNWMF-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.59
Rot. Bonds8

About 3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one

3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one (PubChem CID 123368041) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one.

Molecular Properties

Compound Name3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one
PubChem CID123368041
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one
SMILESCCCc1c(-c2cnn(C)c2)ccc(CN2C(=O)C(CC)(CNC)c3ccccc32)c1F
InChIInChI=1S/C26H31FN4O/c1-5-9-21-20(19-14-29-30(4)15-19)13-12-18(24(21)27)16-31-23-11-8-7-10-22(23)26(6-2,17-28-3)25(31)32/h7-8,10-15,28H,5-6,9,16-17H2,1-4H3
InChIKeyZKRWTQZZSJNWMF-UHFFFAOYSA-N
XLogP4.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 71599959
(3S)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 71570632
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)indol-2-one;methane
CID 159558636
1'-acetyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71571062
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(1-fluoro-2-phenylethyl)-3-hydroxyindol-2-one
CID 90274758
1'-(2,2-difluoroethyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570921
4-(2,4-dimethyl-3-propylphenyl)-1-methylpyrazole
CID 145091367
N-methyl-1-[4-(1-methylpyrazol-4-yl)phenyl]methanamine
CID 61033287
[2-(1-methylpyrazol-4-yl)phenyl]phosphane
CID 166648081
5-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 121385888
1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 163893777
4-(2-fluoro-3-propan-2-ylphenyl)-1-methylpyrazole
CID 121383013

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one?
The IUPAC name of 3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one (CID 123368041) is 3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one.
What is the SMILES notation for 3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one?
The canonical SMILES for 3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one is CCCc1c(-c2cnn(C)c2)ccc(CN2C(=O)C(CC)(CNC)c3ccccc32)c1F.
What is the InChIKey of 3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one?
The InChIKey is ZKRWTQZZSJNWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-5-9-21-20(19-14-29-30(4)15-19)13-12-18(24(21)27)16-31-23-11-8-7-10-22(23)26(6-2,17-28-3)25(31)32/h7-8,10-15,28H,5-6,9,16-17H2,1-4H3.
What are the key properties of 3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one?
3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one has a molecular weight of 434.56 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)-3-propylphenyl]methyl]-3-(methylaminomethyl)indol-2-one is sourced from PubChem (CID 123368041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).