5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde

C19H20N2O3S — CID 177336895

IUPAC5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde
SMILESCOc1cc(OC)cc(N(C)Sc2ccc3c(c2)c(C=O)cn3C)c1
InChIInChI=1S/C19H20N2O3S/c1-20-11-13(12-22)18-10-17(5-6-19(18)20)25-21(2)14-7-15(23-3)9-16(8-14)24-4/h5-12H,1-4H3
InChIKeyJHANYYXGBWGDFK-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.15
Rot. Bonds6

About 5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde

5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde (PubChem CID 177336895) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde
PubChem CID177336895
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde
SMILESCOc1cc(OC)cc(N(C)Sc2ccc3c(c2)c(C=O)cn3C)c1
InChIInChI=1S/C19H20N2O3S/c1-20-11-13(12-22)18-10-17(5-6-19(18)20)25-21(2)14-7-15(23-3)9-16(8-14)24-4/h5-12H,1-4H3
InChIKeyJHANYYXGBWGDFK-UHFFFAOYSA-N
XLogP4.15
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde?
The IUPAC name of 5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde (CID 177336895) is 5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde.
What is the SMILES notation for 5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde?
The canonical SMILES for 5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde is COc1cc(OC)cc(N(C)Sc2ccc3c(c2)c(C=O)cn3C)c1.
What is the InChIKey of 5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde?
The InChIKey is JHANYYXGBWGDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-20-11-13(12-22)18-10-17(5-6-19(18)20)25-21(2)14-7-15(23-3)9-16(8-14)24-4/h5-12H,1-4H3.
What are the key properties of 5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde?
5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde has a molecular weight of 356.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethoxy-N-methylanilino)sulfanyl-1-methylindole-3-carbaldehyde is sourced from PubChem (CID 177336895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).