2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal

C26H29NO2 — CID 154688061

IUPAC2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal
SMILESCCc1ccco1.Cc1cccc(Cn2cc(CCCC=O)c3ccccc32)c1
InChIInChI=1S/C20H21NO.C6H8O/c1-16-7-6-8-17(13-16)14-21-15-18(9-4-5-12-22)19-10-2-3-11-20(19)21;1-2-6-4-3-5-7-6/h2-3,6-8,10-13,15H,4-5,9,14H2,1H3;3-5H,2H2,1H3
InChIKeyIBPJFPKCWSXFKV-UHFFFAOYSA-N
MW387.52 g/mol
LogP6.36
Rot. Bonds7

About 2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal

2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal (PubChem CID 154688061) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal.

Molecular Properties

Compound Name2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal
PubChem CID154688061
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal
SMILESCCc1ccco1.Cc1cccc(Cn2cc(CCCC=O)c3ccccc32)c1
InChIInChI=1S/C20H21NO.C6H8O/c1-16-7-6-8-17(13-16)14-21-15-18(9-4-5-12-22)19-10-2-3-11-20(19)21;1-2-6-4-3-5-7-6/h2-3,6-8,10-13,15H,4-5,9,14H2,1H3;3-5H,2H2,1H3
InChIKeyIBPJFPKCWSXFKV-UHFFFAOYSA-N
XLogP6.36
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal
CID 154688095
1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 170864392
N-[(3-methoxyphenyl)methyl]-4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanamide
CID 164781427
N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine
CID 119027434
N-[(1-benzylindol-3-yl)methyl]-1-(furan-2-yl)methanamine
CID 124818061
N',N'-diethyl-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]ethane-1,2-diamine
CID 124794918
4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 18973523
(2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol
CID 124801826
N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 124799232
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-1-(furan-2-yl)methanamine
CID 124784130
1-benzyl-3-but-3-enylindole
CID 174396068

Frequently Asked Questions

What is the IUPAC name of 2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal?
The IUPAC name of 2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal (CID 154688061) is 2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal.
What is the SMILES notation for 2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal?
The canonical SMILES for 2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal is CCc1ccco1.Cc1cccc(Cn2cc(CCCC=O)c3ccccc32)c1.
What is the InChIKey of 2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal?
The InChIKey is IBPJFPKCWSXFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO.C6H8O/c1-16-7-6-8-17(13-16)14-21-15-18(9-4-5-12-22)19-10-2-3-11-20(19)21;1-2-6-4-3-5-7-6/h2-3,6-8,10-13,15H,4-5,9,14H2,1H3;3-5H,2H2,1H3.
What are the key properties of 2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal?
2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal has a molecular weight of 387.52 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal is sourced from PubChem (CID 154688061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).