2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol

C25H25FN2O — CID 90844715

IUPAC2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol
SMILESCCC(C)c1ccc(-n2cc3cccc(NCc4ccc(F)cc4)c3c2O)cc1
InChIInChI=1S/C25H25FN2O/c1-3-17(2)19-9-13-22(14-10-19)28-16-20-5-4-6-23(24(20)25(28)29)27-15-18-7-11-21(26)12-8-18/h4-14,16-17,27,29H,3,15H2,1-2H3
InChIKeyFKQQPFGUWSNPMA-UHFFFAOYSA-N
MW388.49 g/mol
LogP6.60
Rot. Bonds6

About 2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol

2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol (PubChem CID 90844715) has the molecular formula C25H25FN2O and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol
PubChem CID90844715
Molecular FormulaC25H25FN2O
Molecular Weight388.49 g/mol
Exact Mass388.20
IUPAC Name2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol
SMILESCCC(C)c1ccc(-n2cc3cccc(NCc4ccc(F)cc4)c3c2O)cc1
InChIInChI=1S/C25H25FN2O/c1-3-17(2)19-9-13-22(14-10-19)28-16-20-5-4-6-23(24(20)25(28)29)27-15-18-7-11-21(26)12-8-18/h4-14,16-17,27,29H,3,15H2,1-2H3
InChIKeyFKQQPFGUWSNPMA-UHFFFAOYSA-N
XLogP6.60
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-3-[(1-naphthylamino)methylene]-1,3-dihydro-2H-indol-2-one
CID 805270
3-(2-Anilinoethyl)-1-ethyl-7-fluoroindol-4-ol
CID 50995816
3-(2-(benzylamino)ethyl)-1-ethyl-6-fluoro-1H-indol-4-ol
CID 50995818
1-Ethyl-6-fluoro-3-[2-(2-phenylpropylamino)ethyl]indol-4-ol
CID 50995988
3-[2-(Benzhydrylamino)ethyl]-1-ethyl-6-fluoroindol-4-ol
CID 58303915
3-[2-(Benzylamino)ethyl]-5-fluoro-1-methylindol-4-ol
CID 58303967
1-Ethyl-6-fluoro-3-[2-(2-phenylethylamino)ethyl]indol-4-ol
CID 58304019
2-Fluoro-4-[3-methyl-4-(2-phenylethyl)indol-1-yl]phenol
CID 70986827
2-[2-(2-Fluorophenyl)ethyl]-7-(pyridin-4-ylmethylamino)isoindol-1-ol
CID 90685162
5-ethyl-6-fluoro-3-(1H-pyrrol-2-yl)-1,5-dihydrobenzo[cd]indol-2-ol
CID 90688341
7-Amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol
CID 90718591
7-Amino-3-ethyl-2-(2-fluoroethyl)isoindol-1-ol
CID 90740335

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol?
The IUPAC name of 2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol (CID 90844715) is 2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol is CCC(C)c1ccc(-n2cc3cccc(NCc4ccc(F)cc4)c3c2O)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol?
The InChIKey is FKQQPFGUWSNPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O/c1-3-17(2)19-9-13-22(14-10-19)28-16-20-5-4-6-23(24(20)25(28)29)27-15-18-7-11-21(26)12-8-18/h4-14,16-17,27,29H,3,15H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol?
2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol has a molecular weight of 388.49 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-7-[(4-fluorophenyl)methylamino]isoindol-1-ol is sourced from PubChem (CID 90844715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).