1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal

C27H27F2NO — CID 154688095

IUPAC1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal
SMILESCCc1ccccc1F.O=CCCCc1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C19H18FNO.C8H9F/c20-18-10-3-1-8-16(18)14-21-13-15(7-5-6-12-22)17-9-2-4-11-19(17)21;1-2-7-5-3-4-6-8(7)9/h1-4,8-13H,5-7,14H2;3-6H,2H2,1H3
InChIKeyICKPUKYGLYOLEF-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.74
Rot. Bonds7

About 1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal

1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal (PubChem CID 154688095) has the molecular formula C27H27F2NO and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal.

Molecular Properties

Compound Name1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal
PubChem CID154688095
Molecular FormulaC27H27F2NO
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal
SMILESCCc1ccccc1F.O=CCCCc1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C19H18FNO.C8H9F/c20-18-10-3-1-8-16(18)14-21-13-15(7-5-6-12-22)17-9-2-4-11-19(17)21;1-2-7-5-3-4-6-8(7)9/h1-4,8-13H,5-7,14H2;3-6H,2H2,1H3
InChIKeyICKPUKYGLYOLEF-UHFFFAOYSA-N
XLogP6.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal
CID 154688020
4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid
CID 53212403
4-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)butanamide
CID 164781458
2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal
CID 154688061
(2S)-N-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyl]butan-2-amine
CID 124823609
3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
CID 20899972
3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 20899973
3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 20899970
1-[1-[(2-fluorophenyl)methyl]indol-3-yl]-2,2-dimethylpropan-1-one
CID 4655393
6-[1-[(2-fluorophenyl)methyl]indol-3-yl]-1-(oxolan-2-yl)hexan-3-one;molecular hydrogen
CID 154688189
(1R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-1-phenylethanol
CID 124785545
2-[1-[(4-chloro-2-fluorophenyl)methyl]indol-3-yl]ethanamine
CID 114859178

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal?
The IUPAC name of 1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal (CID 154688095) is 1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal.
What is the SMILES notation for 1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal?
The canonical SMILES for 1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal is CCc1ccccc1F.O=CCCCc1cn(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of 1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal?
The InChIKey is ICKPUKYGLYOLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO.C8H9F/c20-18-10-3-1-8-16(18)14-21-13-15(7-5-6-12-22)17-9-2-4-11-19(17)21;1-2-7-5-3-4-6-8(7)9/h1-4,8-13H,5-7,14H2;3-6H,2H2,1H3.
What are the key properties of 1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal?
1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal has a molecular weight of 419.52 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal is sourced from PubChem (CID 154688095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).