1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde

C17H21NO3 — CID 142842718

IUPAC1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde
SMILESCOc1ccc2c(C=O)c(C)n(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C17H21NO3/c1-11-14(10-19)13-7-6-12(21-5)8-15(13)18(11)9-16(20)17(2,3)4/h6-8,10H,9H2,1-5H3
InChIKeyRSFKHWNECHHHFE-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.39
Rot. Bonds4

About 1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde

1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde (PubChem CID 142842718) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde
PubChem CID142842718
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde
SMILESCOc1ccc2c(C=O)c(C)n(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C17H21NO3/c1-11-14(10-19)13-7-6-12(21-5)8-15(13)18(11)9-16(20)17(2,3)4/h6-8,10H,9H2,1-5H3
InChIKeyRSFKHWNECHHHFE-UHFFFAOYSA-N
XLogP3.39
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 50742419
1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid
CID 11737836
2-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)acetaldehyde
CID 59397837
methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate
CID 4777747
1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one
CID 10427954
6-methoxy-1-methyl-2-(trifluoromethyl)indole-3-carbaldehyde
CID 84636449
1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindole-3-carbaldehyde
CID 58004720
2-(3-formyl-2-methylindol-1-yl)acetate
CID 5175467
(E)-3-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
9,18,27-triethyl-15,24-dimethoxy-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-6-carbaldehyde
CID 170534126
1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
CID 10317635
2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)acetamide
CID 155541088

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde (CID 142842718) is 1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde is COc1ccc2c(C=O)c(C)n(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde?
The InChIKey is RSFKHWNECHHHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-14(10-19)13-7-6-12(21-5)8-15(13)18(11)9-16(20)17(2,3)4/h6-8,10H,9H2,1-5H3.
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde?
1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde has a molecular weight of 287.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde is sourced from PubChem (CID 142842718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).