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

C37H35Cl2F3N2O4 — CID 161403576

IUPAC3-chlorobenzaldehyde;1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
SMILESC.Clc1cccc(C2OCCc3c2[nH]c2ccccc32)c1.O=CC(F)(F)F.O=Cc1cccc(Cl)c1.OCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H14ClNO.C10H11NO.C7H5ClO.C2HF3O.CH4/c18-12-5-3-4-11(10-12)17-16-14(8-9-20-17)13-6-1-2-7-15(13)19-16;12-6-5-8-7-11-10-4-2-1-3-9(8)10;8-7-3-1-2-6(4-7)5-9;3-2(4,5)1-6;/h1-7,10,17,19H,8-9H2;1-4,7,11-12H,5-6H2;1-5H;1H;1H4
InChIKeyVUNWEKONCRXRGL-UHFFFAOYSA-N
MW699.60 g/mol
LogP9.72
Rot. Bonds4

About 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

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 (PubChem CID 161403576) has the molecular formula C37H35Cl2F3N2O4 and a molecular weight of 699.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chlorobenzaldehyde;1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
PubChem CID161403576
Molecular FormulaC37H35Cl2F3N2O4
Molecular Weight699.60 g/mol
Exact Mass698.19
IUPAC Name3-chlorobenzaldehyde;1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
SMILESC.Clc1cccc(C2OCCc3c2[nH]c2ccccc32)c1.O=CC(F)(F)F.O=Cc1cccc(Cl)c1.OCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H14ClNO.C10H11NO.C7H5ClO.C2HF3O.CH4/c18-12-5-3-4-11(10-12)17-16-14(8-9-20-17)13-6-1-2-7-15(13)19-16;12-6-5-8-7-11-10-4-2-1-3-9(8)10;8-7-3-1-2-6(4-7)5-9;3-2(4,5)1-6;/h1-7,10,17,19H,8-9H2;1-4,7,11-12H,5-6H2;1-5H;1H;1H4
InChIKeyVUNWEKONCRXRGL-UHFFFAOYSA-N
XLogP9.72
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.60
LogP ≤ 59.72
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-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
methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
CID 161625313
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
4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)pyridin-4-yl]propyl]phenyl]ethenyl]benzoic acid
CID 150746107
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Clc1cccc(C2OCCc3c2[nH]c2ccccc32)c1.O=CC(F)(F)F.O=Cc1cccc(Cl)c1.OCCc1c[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is VUNWEKONCRXRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO.C10H11NO.C7H5ClO.C2HF3O.CH4/c18-12-5-3-4-11(10-12)17-16-14(8-9-20-17)13-6-1-2-7-15(13)19-16;12-6-5-8-7-11-10-4-2-1-3-9(8)10;8-7-3-1-2-6(4-7)5-9;3-2(4,5)1-6;/h1-7,10,17,19H,8-9H2;1-4,7,11-12H,5-6H2;1-5H;1H;1H4.
What are the key properties of 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?
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 has a molecular weight of 699.60 g/mol, XLogP of 9.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161403576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).