2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde

C20H19NO3 — CID 118618271

IUPAC2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
SMILESCOc1ccc2c(c1)c(CC=O)c(C)n2C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19NO3/c1-13-4-6-15(7-5-13)20(23)21-14(2)17(10-11-22)18-12-16(24-3)8-9-19(18)21/h4-9,11-12H,10H2,1-3H3
InChIKeyHOUWQTBUAXPMMT-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.70
Rot. Bonds4

About 2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde

2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde (PubChem CID 118618271) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
PubChem CID118618271
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
SMILESCOc1ccc2c(c1)c(CC=O)c(C)n2C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19NO3/c1-13-4-6-15(7-5-13)20(23)21-14(2)17(10-11-22)18-12-16(24-3)8-9-19(18)21/h4-9,11-12H,10H2,1-3H3
InChIKeyHOUWQTBUAXPMMT-UHFFFAOYSA-N
XLogP3.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 87855138
ethane;(5-methoxy-2,3-dimethylindol-1-yl)-(4-methylphenyl)methanone
CID 142926296
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde
CID 162976406
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
CID 11235754
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
ethyl 4-[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]-2-oxobutanoate
CID 18995222
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde?
The IUPAC name of 2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde (CID 118618271) is 2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde is COc1ccc2c(c1)c(CC=O)c(C)n2C(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde?
The InChIKey is HOUWQTBUAXPMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-13-4-6-15(7-5-13)20(23)21-14(2)17(10-11-22)18-12-16(24-3)8-9-19(18)21/h4-9,11-12H,10H2,1-3H3.
What are the key properties of 2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde?
2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde has a molecular weight of 321.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde is sourced from PubChem (CID 118618271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).