1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine

C19H22N2O3S2 — CID 69407357

IUPAC1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)c(SC(C)N(C)C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22N2O3S2/c1-14(20(2)3)25-19-13-21(18-11-10-15(24-4)12-17(18)19)26(22,23)16-8-6-5-7-9-16/h5-14H,1-4H3
InChIKeyYBPDBNGIIMYDGB-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.89
Rot. Bonds6

About 1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine

1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine (PubChem CID 69407357) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine
PubChem CID69407357
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)c(SC(C)N(C)C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22N2O3S2/c1-14(20(2)3)25-19-13-21(18-11-10-15(24-4)12-17(18)19)26(22,23)16-8-6-5-7-9-16/h5-14H,1-4H3
InChIKeyYBPDBNGIIMYDGB-UHFFFAOYSA-N
XLogP3.89
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine (CID 69407357) is 1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine is COc1ccc2c(c1)c(SC(C)N(C)C)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is YBPDBNGIIMYDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-14(20(2)3)25-19-13-21(18-11-10-15(24-4)12-17(18)19)26(22,23)16-8-6-5-7-9-16/h5-14H,1-4H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine?
1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 390.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 69407357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).