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

C37H33Cl2F5N2O4 — CID 159474690

IUPAC3-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
SMILESC.Fc1ccc(C2OCCc3c2[nH]c2ccccc32)cc1Cl.O=CC(F)(F)F.O=Cc1ccc(F)c(Cl)c1.OCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H13ClFNO.C10H11NO.C7H4ClFO.C2HF3O.CH4/c18-13-9-10(5-6-14(13)19)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;8-6-3-5(4-10)1-2-7(6)9;3-2(4,5)1-6;/h1-6,9,17,20H,7-8H2;1-4,7,11-12H,5-6H2;1-4H;1H;1H4
InChIKeyLWFREYGRCISQNI-UHFFFAOYSA-N
MW735.58 g/mol
LogP10.00
Rot. Bonds4

About 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

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 (PubChem CID 159474690) has the molecular formula C37H33Cl2F5N2O4 and a molecular weight of 735.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159474690
Molecular FormulaC37H33Cl2F5N2O4
Molecular Weight735.58 g/mol
Exact Mass734.17
IUPAC Name3-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
SMILESC.Fc1ccc(C2OCCc3c2[nH]c2ccccc32)cc1Cl.O=CC(F)(F)F.O=Cc1ccc(F)c(Cl)c1.OCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H13ClFNO.C10H11NO.C7H4ClFO.C2HF3O.CH4/c18-13-9-10(5-6-14(13)19)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;8-6-3-5(4-10)1-2-7(6)9;3-2(4,5)1-6;/h1-6,9,17,20H,7-8H2;1-4,7,11-12H,5-6H2;1-4H;1H;1H4
InChIKeyLWFREYGRCISQNI-UHFFFAOYSA-N
XLogP10.00
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.58
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid
CID 21098810
(2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate
CID 87840577
(2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate
CID 140501041
3-[[2-chloro-6-(trifluoromethyl)phenyl]-methoxymethyl]-1H-indole;3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1H-indole;4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indol-1-yl]benzoic acid;1H-indole;methyl 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indol-1-yl]benzoate
CID 158724613
3-[[2-chloro-6-(trifluoromethyl)phenyl]-methoxymethyl]-1H-indole;3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1H-indole;4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indol-1-yl]benzoic acid;1H-indole;methyl 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indol-1-yl]benzoate;molecular hydrogen
CID 158804252
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
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
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
methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate
CID 143083452
3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate
CID 159068284
3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid;ethyl 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylate
CID 161758531

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Fc1ccc(C2OCCc3c2[nH]c2ccccc32)cc1Cl.O=CC(F)(F)F.O=Cc1ccc(F)c(Cl)c1.OCCc1c[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is LWFREYGRCISQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO.C10H11NO.C7H4ClFO.C2HF3O.CH4/c18-13-9-10(5-6-14(13)19)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;8-6-3-5(4-10)1-2-7(6)9;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 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?
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 has a molecular weight of 735.58 g/mol, XLogP of 10.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159474690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).