4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole

C27H26F3NO2 — CID 156800907

IUPAC4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole
SMILESCN1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.O=Cc1ccc(C2(O)CCC2)cc1
InChIInChI=1S/C16H14F3N.C11H12O2/c1-20-9-8-13-10-12(4-7-15(13)20)11-2-5-14(6-3-11)16(17,18)19;12-8-9-2-4-10(5-3-9)11(13)6-1-7-11/h2-7,10H,8-9H2,1H3;2-5,8,13H,1,6-7H2
InChIKeyNGIRSDIKEHYOHS-UHFFFAOYSA-N
MW453.50 g/mol
LogP6.24
Rot. Bonds3

About 4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole

4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole (PubChem CID 156800907) has the molecular formula C27H26F3NO2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole.

Molecular Properties

Compound Name4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole
PubChem CID156800907
Molecular FormulaC27H26F3NO2
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole
SMILESCN1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.O=Cc1ccc(C2(O)CCC2)cc1
InChIInChI=1S/C16H14F3N.C11H12O2/c1-20-9-8-13-10-12(4-7-15(13)20)11-2-5-14(6-3-11)16(17,18)19;12-8-9-2-4-10(5-3-9)11(13)6-1-7-11/h2-7,10H,8-9H2,1H3;2-5,8,13H,1,6-7H2
InChIKeyNGIRSDIKEHYOHS-UHFFFAOYSA-N
XLogP6.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034984
4-[2-[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid
CID 117984573
1-[[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 72194571
4-(2-(1-(3-Fluorobenzyl)indolin-7-yl)ethyl)benzoic acid
CID 117974184
4-[2-[1-[(4-Fluorophenyl)methyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid
CID 117981889
4-[2-[1-[[3-(Trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid
CID 117981894
4-[2-[1-[(3,5-Difluorophenyl)methyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid
CID 117981903
4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid
CID 57391939
Preparation of 1-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl)-N,N-dimethyl-2-oxo-1,2-dihydroquinoline-6-carboxamide
CID 90010780
Preparation of 1-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl)-N-methylindoline-5-carboxamide
CID 117944567
4-[2-[1-(2-Phenylethyl)-2,3-dihydroindol-7-yl]ethyl]benzoic acid
CID 117981891
Methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate
CID 11517973

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole?
The IUPAC name of 4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole (CID 156800907) is 4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole.
What is the SMILES notation for 4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole?
The canonical SMILES for 4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole is CN1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.O=Cc1ccc(C2(O)CCC2)cc1.
What is the InChIKey of 4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole?
The InChIKey is NGIRSDIKEHYOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N.C11H12O2/c1-20-9-8-13-10-12(4-7-15(13)20)11-2-5-14(6-3-11)16(17,18)19;12-8-9-2-4-10(5-3-9)11(13)6-1-7-11/h2-7,10H,8-9H2,1H3;2-5,8,13H,1,6-7H2.
What are the key properties of 4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole?
4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole has a molecular weight of 453.50 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxycyclobutyl)benzaldehyde;1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole is sourced from PubChem (CID 156800907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).