1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione

C39H41FN2O4 — CID 144689311

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione
SMILESCC1=NC(C(=O)CCC(=O)c2ccc3c(c2)CCC3)=C(F)C1.CNCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H23NO2.C18H18FNO2/c1-22-14-18-5-2-3-8-19(18)21(24)12-11-20(23)17-10-9-15-6-4-7-16(15)13-17;1-11-9-15(19)18(20-11)17(22)8-7-16(21)14-6-5-12-3-2-4-13(12)10-14/h2-3,5,8-10,13,22H,4,6-7,11-12,14H2,1H3;5-6,10H,2-4,7-9H2,1H3
InChIKeyRFJNNPLDHACSTG-UHFFFAOYSA-N
MW620.77 g/mol
LogP7.49
Rot. Bonds12

About 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione

1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione (PubChem CID 144689311) has the molecular formula C39H41FN2O4 and a molecular weight of 620.77 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione
PubChem CID144689311
Molecular FormulaC39H41FN2O4
Molecular Weight620.77 g/mol
Exact Mass620.31
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione
SMILESCC1=NC(C(=O)CCC(=O)c2ccc3c(c2)CCC3)=C(F)C1.CNCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H23NO2.C18H18FNO2/c1-22-14-18-5-2-3-8-19(18)21(24)12-11-20(23)17-10-9-15-6-4-7-16(15)13-17;1-11-9-15(19)18(20-11)17(22)8-7-16(21)14-6-5-12-3-2-4-13(12)10-14/h2-3,5,8-10,13,22H,4,6-7,11-12,14H2,1H3;5-6,10H,2-4,7-9H2,1H3
InChIKeyRFJNNPLDHACSTG-UHFFFAOYSA-N
XLogP7.49
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.77
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methylphenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9104253
1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione
CID 123842690
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90355177
2,3-dihydro-1H-inden-5-yl-(2-fluorophenyl)methanone
CID 43338936
N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55924559
N-[2-(2-fluorophenyl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 18114997
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(ethylaminomethyl)phenyl]-4-oxobutanamide;hydrochloride
CID 119439099
2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119353174
N-[2-(ethylaminomethyl)phenyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 119440729
2,3-dihydro-1H-inden-5-yl-(4-fluoro-2-methylphenyl)methanone
CID 113399939
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 31443449

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione (CID 144689311) is 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione is CC1=NC(C(=O)CCC(=O)c2ccc3c(c2)CCC3)=C(F)C1.CNCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione?
The InChIKey is RFJNNPLDHACSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2.C18H18FNO2/c1-22-14-18-5-2-3-8-19(18)21(24)12-11-20(23)17-10-9-15-6-4-7-16(15)13-17;1-11-9-15(19)18(20-11)17(22)8-7-16(21)14-6-5-12-3-2-4-13(12)10-14/h2-3,5,8-10,13,22H,4,6-7,11-12,14H2,1H3;5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione?
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione has a molecular weight of 620.77 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 144689311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).