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

C20H21NO — CID 154688020

IUPAC4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal
SMILESCc1ccccc1Cn1cc(CCCC=O)c2ccccc21
InChIInChI=1S/C20H21NO/c1-16-8-2-3-9-17(16)14-21-15-18(10-6-7-13-22)19-11-4-5-12-20(19)21/h2-5,8-9,11-13,15H,6-7,10,14H2,1H3
InChIKeyFGBAYVLATXOVAM-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.52
Rot. Bonds6

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

4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal (PubChem CID 154688020) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal.

Molecular Properties

Compound Name4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal
PubChem CID154688020
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal
SMILESCc1ccccc1Cn1cc(CCCC=O)c2ccccc21
InChIInChI=1S/C20H21NO/c1-16-8-2-3-9-17(16)14-21-15-18(10-6-7-13-22)19-11-4-5-12-20(19)21/h2-5,8-9,11-13,15H,6-7,10,14H2,1H3
InChIKeyFGBAYVLATXOVAM-UHFFFAOYSA-N
XLogP4.52
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.52
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

1-ethyl-2-fluorobenzene;4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanal
CID 154688095
5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene
CID 154688157
4-[1-[(2-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 22522978
N-butyl-3-[1-[(2-methylphenyl)methyl]indol-3-yl]propanamide
CID 20900041
2-ethylfuran;4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanal
CID 154688061
(2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
CID 124822546
3-[1-[(2-methylphenyl)methyl]indol-3-yl]-1-morpholin-4-ylpropan-1-one
CID 20900005
1-butyl-2-methylbenzene;pentanal
CID 175490673
1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82086172
3-(2-methylphenyl)propanal
CID 15191870
3-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 20900039
3-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 20900008

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal?
The IUPAC name of 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal (CID 154688020) is 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal.
What is the SMILES notation for 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal?
The canonical SMILES for 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal is Cc1ccccc1Cn1cc(CCCC=O)c2ccccc21.
What is the InChIKey of 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal?
The InChIKey is FGBAYVLATXOVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-16-8-2-3-9-17(16)14-21-15-18(10-6-7-13-22)19-11-4-5-12-20(19)21/h2-5,8-9,11-13,15H,6-7,10,14H2,1H3.
What are the key properties of 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal?
4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal has a molecular weight of 291.39 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal is sourced from PubChem (CID 154688020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).