2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde

C18H15NO5S — CID 10689676

IUPAC2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde
SMILESCOc1ccc(C(=O)c2c(C=O)c3ccccc3n2S(C)(=O)=O)cc1
InChIInChI=1S/C18H15NO5S/c1-24-13-9-7-12(8-10-13)18(21)17-15(11-20)14-5-3-4-6-16(14)19(17)25(2,22)23/h3-11H,1-2H3
InChIKeyCXXSWMOXAGJHMD-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.50
Rot. Bonds5

About 2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde

2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde (PubChem CID 10689676) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde
PubChem CID10689676
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde
SMILESCOc1ccc(C(=O)c2c(C=O)c3ccccc3n2S(C)(=O)=O)cc1
InChIInChI=1S/C18H15NO5S/c1-24-13-9-7-12(8-10-13)18(21)17-15(11-20)14-5-3-4-6-16(14)19(17)25(2,22)23/h3-11H,1-2H3
InChIKeyCXXSWMOXAGJHMD-UHFFFAOYSA-N
XLogP2.50
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-methoxybenzoyl)-1-methylsulfonylindole-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

4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
(1-ethyl-2-methylindol-3-yl)-(4-methoxyphenyl)methanone
CID 71679096
methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate
CID 4777747
3-hydroxy-1-methylsulfonylindole-2-carboxamide
CID 133058196
2-(4-methoxybenzoyl)-1-methylquinolin-4-one
CID 15733027
(1-formylnaphthalen-2-yl) 4-methoxybenzoate
CID 4778907
(4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone
CID 3771354
2-hydroxy-1-methoxyindole-3-carbaldehyde
CID 137263288
(4-methoxyphenyl)-[(3R)-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methanone
CID 122219331
2-[1-(4-methoxybenzoyl)indol-3-yl]furan-3-carbaldehyde
CID 141107005
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
2-amino-3-(4-methoxybenzoyl)indolizine-1-carboxamide
CID 177255832

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde?
The IUPAC name of 2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde (CID 10689676) is 2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde.
What is the SMILES notation for 2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde?
The canonical SMILES for 2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde is COc1ccc(C(=O)c2c(C=O)c3ccccc3n2S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde?
The InChIKey is CXXSWMOXAGJHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-24-13-9-7-12(8-10-13)18(21)17-15(11-20)14-5-3-4-6-16(14)19(17)25(2,22)23/h3-11H,1-2H3.
What are the key properties of 2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde?
2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde has a molecular weight of 357.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybenzoyl)-1-methylsulfonylindole-3-carbaldehyde is sourced from PubChem (CID 10689676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).