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

C37H35Br2F3N2O4 — CID 160680557

IUPAC3-bromobenzaldehyde;1-(3-bromophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
SMILESBrc1cccc(C2OCCc3c2[nH]c2ccccc32)c1.C.O=CC(F)(F)F.O=Cc1cccc(Br)c1.OCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H14BrNO.C10H11NO.C7H5BrO.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
InChIKeyROBWIFFRHAZWBH-UHFFFAOYSA-N
MW788.50 g/mol
LogP9.94
Rot. Bonds4

About 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

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 (PubChem CID 160680557) has the molecular formula C37H35Br2F3N2O4 and a molecular weight of 788.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-bromobenzaldehyde;1-(3-bromophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
PubChem CID160680557
Molecular FormulaC37H35Br2F3N2O4
Molecular Weight788.50 g/mol
Exact Mass786.09
IUPAC Name3-bromobenzaldehyde;1-(3-bromophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde
SMILESBrc1cccc(C2OCCc3c2[nH]c2ccccc32)c1.C.O=CC(F)(F)F.O=Cc1cccc(Br)c1.OCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H14BrNO.C10H11NO.C7H5BrO.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
InChIKeyROBWIFFRHAZWBH-UHFFFAOYSA-N
XLogP9.94
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.50
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
methyl 3-bromobenzoate;2-phenyl-1H-indole;3-(2-pyridin-2-ylindol-1-yl)benzoic acid
CID 160127526
2-(1H-indol-3-yl)ethanol;methane;3-nitrobenzaldehyde;1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;trichlorobismuthane
CID 161983150

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cccc(C2OCCc3c2[nH]c2ccccc32)c1.C.O=CC(F)(F)F.O=Cc1cccc(Br)c1.OCCc1c[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is ROBWIFFRHAZWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO.C10H11NO.C7H5BrO.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-bromobenzaldehyde;1-(3-bromophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole;2-(1H-indol-3-yl)ethanol;methane;2,2,2-trifluoroacetaldehyde?
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 has a molecular weight of 788.50 g/mol, XLogP of 9.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160680557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).