2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde

C37H33F7N2O4 — CID 159165143

IUPAC2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
SMILESC.Fc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1.O=CC(F)(F)F.O=Cc1cc(F)ccc1F.OCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H13F2NO.C10H11NO.C7H4F2O.C2HF3O.CH4/c18-10-5-6-14(19)13(9-10)17-16-12(7-8-21-17)11-3-1-2-4-15(11)20-16;12-6-5-8-7-11-10-4-2-1-3-9(8)10;8-6-1-2-7(9)5(3-6)4-10;3-2(4,5)1-6;/h1-6,9,17,20H,7-8H2;1-4,7,11-12H,5-6H2;1-4H;1H;1H4
InChIKeyKKYXJSRJKGGZGG-UHFFFAOYSA-N
MW702.67 g/mol
LogP8.97
Rot. Bonds4

About 2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde

2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 159165143) has the molecular formula C37H33F7N2O4 and a molecular weight of 702.67 g/mol. Its IUPAC name is 2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
PubChem CID159165143
Molecular FormulaC37H33F7N2O4
Molecular Weight702.67 g/mol
Exact Mass702.23
IUPAC Name2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
SMILESC.Fc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1.O=CC(F)(F)F.O=Cc1cc(F)ccc1F.OCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H13F2NO.C10H11NO.C7H4F2O.C2HF3O.CH4/c18-10-5-6-14(19)13(9-10)17-16-12(7-8-21-17)11-3-1-2-4-15(11)20-16;12-6-5-8-7-11-10-4-2-1-3-9(8)10;8-6-1-2-7(9)5(3-6)4-10;3-2(4,5)1-6;/h1-6,9,17,20H,7-8H2;1-4,7,11-12H,5-6H2;1-4H;1H;1H4
InChIKeyKKYXJSRJKGGZGG-UHFFFAOYSA-N
XLogP8.97
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.67
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate
CID 90644975
3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
benzyl 1-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]ethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 49865751
[(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate
CID 90874100
3-chloro-4-fluorobenzaldehyde;1-(3-chloro-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
CID 159474690
3-bromobenzaldehyde;1-(3-bromophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
CID 160680557
[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
CID 161231270
3-chlorobenzaldehyde;1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
CID 161403576
2-fluoro-5-methylbenzaldehyde;1-(2-fluoro-5-methylphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
CID 161830862
CID 168303438
CID 168303438
1-(4-Amino-benzyl)-3-phenyl-1H-indole indolecarboxylic acid ethyl ester
CID 69435471
1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075507

Frequently Asked Questions

What is the IUPAC name of 2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde (CID 159165143) is 2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde is C.Fc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1.O=CC(F)(F)F.O=Cc1cc(F)ccc1F.OCCc1c[nH]c2ccccc12.
What is the InChIKey of 2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is KKYXJSRJKGGZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO.C10H11NO.C7H4F2O.C2HF3O.CH4/c18-10-5-6-14(19)13(9-10)17-16-12(7-8-21-17)11-3-1-2-4-15(11)20-16;12-6-5-8-7-11-10-4-2-1-3-9(8)10;8-6-1-2-7(9)5(3-6)4-10;3-2(4,5)1-6;/h1-6,9,17,20H,7-8H2;1-4,7,11-12H,5-6H2;1-4H;1H;1H4.
What are the key properties of 2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde?
2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 702.67 g/mol, XLogP of 8.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluorobenzaldehyde;1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159165143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).