N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide

C27H27FN2O3 — CID 141197678

IUPACN-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide
SMILESCCC(=O)Nc1ccc(C)c2c1cc(C)n2Cc1ccc(O)c(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN2O3/c1-4-25(32)29-23-11-5-16(2)26-21(23)13-17(3)30(26)15-18-6-12-24(31)22(14-18)27(33)19-7-9-20(28)10-8-19/h5-14,27,31,33H,4,15H2,1-3H3,(H,29,32)
InChIKeyJJQTYDBEKFOSQV-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.58
Rot. Bonds6

About N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide

N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide (PubChem CID 141197678) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide
PubChem CID141197678
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC NameN-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide
SMILESCCC(=O)Nc1ccc(C)c2c1cc(C)n2Cc1ccc(O)c(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN2O3/c1-4-25(32)29-23-11-5-16(2)26-21(23)13-17(3)30(26)15-18-6-12-24(31)22(14-18)27(33)19-7-9-20(28)10-8-19/h5-14,27,31,33H,4,15H2,1-3H3,(H,29,32)
InChIKeyJJQTYDBEKFOSQV-UHFFFAOYSA-N
XLogP5.58
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide with MolForge

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Related Compounds

3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid
CID 57486773
2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid
CID 23642255
3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 70023305
1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid
CID 84616609
3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 58885488
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 1122525
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219
N-(2,4-difluorophenyl)-2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]acetamide
CID 8991959
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide
CID 2223120
N-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 808427
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]propanamide
CID 50882557
N-(2-bromo-4-fluorophenyl)propanamide
CID 28938564

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide?
The IUPAC name of N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide (CID 141197678) is N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide.
What is the SMILES notation for N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide?
The canonical SMILES for N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide is CCC(=O)Nc1ccc(C)c2c1cc(C)n2Cc1ccc(O)c(C(O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide?
The InChIKey is JJQTYDBEKFOSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-4-25(32)29-23-11-5-16(2)26-21(23)13-17(3)30(26)15-18-6-12-24(31)22(14-18)27(33)19-7-9-20(28)10-8-19/h5-14,27,31,33H,4,15H2,1-3H3,(H,29,32).
What are the key properties of N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide?
N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide has a molecular weight of 446.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide is sourced from PubChem (CID 141197678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).