1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde

C24H23NO5S — CID 87883215

IUPAC1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=C(C)C(OC)(c2c[nH]c3ccccc23)C(C=O)(S(=O)(=O)c2ccccc2)C=C1
InChIInChI=1S/C24H23NO5S/c1-17-22(29-2)13-14-23(16-26,31(27,28)18-9-5-4-6-10-18)24(17,30-3)20-15-25-21-12-8-7-11-19(20)21/h4-16,25H,1-3H3
InChIKeySMCUGSSEDDLZDB-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.91
Rot. Bonds6

About 1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde

1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 87883215) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID87883215
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=C(C)C(OC)(c2c[nH]c3ccccc23)C(C=O)(S(=O)(=O)c2ccccc2)C=C1
InChIInChI=1S/C24H23NO5S/c1-17-22(29-2)13-14-23(16-26,31(27,28)18-9-5-4-6-10-18)24(17,30-3)20-15-25-21-12-8-7-11-19(20)21/h4-16,25H,1-3H3
InChIKeySMCUGSSEDDLZDB-UHFFFAOYSA-N
XLogP3.91
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-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

6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 87883211
3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol
CID 130275153
3-(benzenesulfonyl)-1H-quinolin-4-one
CID 6619653
5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene
CID 142628605
3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole
CID 134850362
N-fluoro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide
CID 174489222
methyl acetate;3-methyl-1H-indole
CID 90804638
ethyl formate;3-methyl-1H-indole
CID 174567776
3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689484
methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
CID 139193090
3-(benzenesulfonyl)-1-deuterio-2-methoxyindole
CID 88623042
[5-(benzenesulfonyl)-1H-indol-3-yl] formate
CID 174464027

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde (CID 87883215) is 1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde is COC1=C(C)C(OC)(c2c[nH]c3ccccc23)C(C=O)(S(=O)(=O)c2ccccc2)C=C1.
What is the InChIKey of 1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is SMCUGSSEDDLZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-17-22(29-2)13-14-23(16-26,31(27,28)18-9-5-4-6-10-18)24(17,30-3)20-15-25-21-12-8-7-11-19(20)21/h4-16,25H,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 437.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 87883215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).