3-(3-benzoyl-2-methylindol-1-yl)butanal

C20H19NO2 — CID 88732770

IUPAC3-(3-benzoyl-2-methylindol-1-yl)butanal
SMILESCc1c(C(=O)c2ccccc2)c2ccccc2n1C(C)CC=O
InChIInChI=1S/C20H19NO2/c1-14(12-13-22)21-15(2)19(17-10-6-7-11-18(17)21)20(23)16-8-4-3-5-9-16/h3-11,13-14H,12H2,1-2H3
InChIKeyHYOASYHFEZRBMX-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.33
Rot. Bonds5

About 3-(3-benzoyl-2-methylindol-1-yl)butanal

3-(3-benzoyl-2-methylindol-1-yl)butanal (PubChem CID 88732770) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-(3-benzoyl-2-methylindol-1-yl)butanal.

Molecular Properties

Compound Name3-(3-benzoyl-2-methylindol-1-yl)butanal
PubChem CID88732770
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name3-(3-benzoyl-2-methylindol-1-yl)butanal
SMILESCc1c(C(=O)c2ccccc2)c2ccccc2n1C(C)CC=O
InChIInChI=1S/C20H19NO2/c1-14(12-13-22)21-15(2)19(17-10-6-7-11-18(17)21)20(23)16-8-4-3-5-9-16/h3-11,13-14H,12H2,1-2H3
InChIKeyHYOASYHFEZRBMX-UHFFFAOYSA-N
XLogP4.33
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone
CID 70525880
[1-(4-ethylsulfinylbutan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526697
[1-(7-methoxyheptan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526497
[1-(1-ethoxybutyl)-2-methylindol-3-yl]-phenylmethanone
CID 70526186
[1-(1-ethylsulfonylbutan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526326
[5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone
CID 70528138
[1-(1-hydroxyhexan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 12852034
[1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone
CID 70526821
[1-(1-ethoxypentyl)-2-methylindol-3-yl]-phenylmethanone
CID 70526808
[1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone
CID 70526149
[1-(1-methoxypropan-2-yl)-2-propan-2-ylindol-3-yl]-phenylmethanone
CID 70528660
[1-(1-ethoxyhexan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526826

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzoyl-2-methylindol-1-yl)butanal?
The IUPAC name of 3-(3-benzoyl-2-methylindol-1-yl)butanal (CID 88732770) is 3-(3-benzoyl-2-methylindol-1-yl)butanal.
What is the SMILES notation for 3-(3-benzoyl-2-methylindol-1-yl)butanal?
The canonical SMILES for 3-(3-benzoyl-2-methylindol-1-yl)butanal is Cc1c(C(=O)c2ccccc2)c2ccccc2n1C(C)CC=O.
What is the InChIKey of 3-(3-benzoyl-2-methylindol-1-yl)butanal?
The InChIKey is HYOASYHFEZRBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-14(12-13-22)21-15(2)19(17-10-6-7-11-18(17)21)20(23)16-8-4-3-5-9-16/h3-11,13-14H,12H2,1-2H3.
What are the key properties of 3-(3-benzoyl-2-methylindol-1-yl)butanal?
3-(3-benzoyl-2-methylindol-1-yl)butanal has a molecular weight of 305.38 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzoyl-2-methylindol-1-yl)butanal is sourced from PubChem (CID 88732770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).