2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone

C26H25FN2O4 — CID 86729132

IUPAC2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3ccc(CCO)cc23)c2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C26H25FN2O4/c1-32-20-12-19(13-21(14-20)33-2)29-25(17-4-6-18(27)7-5-17)26(31)23-15-28-24-8-3-16(9-10-30)11-22(23)24/h3-8,11-15,25,28-30H,9-10H2,1-2H3
InChIKeyZFKHOFOQKGOPFF-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.90
Rot. Bonds9

About 2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone

2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone (PubChem CID 86729132) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone
PubChem CID86729132
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3ccc(CCO)cc23)c2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C26H25FN2O4/c1-32-20-12-19(13-21(14-20)33-2)29-25(17-4-6-18(27)7-5-17)26(31)23-15-28-24-8-3-16(9-10-30)11-22(23)24/h3-8,11-15,25,28-30H,9-10H2,1-2H3
InChIKeyZFKHOFOQKGOPFF-UHFFFAOYSA-N
XLogP4.90
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone
CID 86728918
3-[3-[2-(3,5-dimethoxyanilino)-2-(5-phenyl-1,2-oxazol-3-yl)acetyl]-1H-indol-5-yl]propanoic acid
CID 90302694
1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 121254986
2-[3-[[2-(6-fluoro-1H-indol-3-yl)-1-(4-fluoro-2-methoxyphenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethyloxidanium
CID 146953853
1-(6-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(6-methoxy-3-pyridinyl)ethanone
CID 86728843
2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 146712155
1-(5-methoxy-1H-indol-3-yl)-2-[(2-methoxy-4-pyridinyl)amino]-2-phenylethanone
CID 86728681
2-(4-fluorophenyl)-2-(4-methoxyanilino)-1-naphthalen-1-ylethanone
CID 175404541
2-(3-amino-5-methoxyphenoxy)ethanol;2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone;2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 158327208
(2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 41146002
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyridin-3-ylethanone
CID 71542830
1-(7-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
CID 86728829

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone?
The IUPAC name of 2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone (CID 86729132) is 2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone is COc1cc(NC(C(=O)c2c[nH]c3ccc(CCO)cc23)c2ccc(F)cc2)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone?
The InChIKey is ZFKHOFOQKGOPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-32-20-12-19(13-21(14-20)33-2)29-25(17-4-6-18(27)7-5-17)26(31)23-15-28-24-8-3-16(9-10-30)11-22(23)24/h3-8,11-15,25,28-30H,9-10H2,1-2H3.
What are the key properties of 2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone?
2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone has a molecular weight of 448.49 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone is sourced from PubChem (CID 86729132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).