1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine

C20H24N2O3S2 — CID 69407821

IUPAC1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(SC(C)N(C)C)c3ccccc32)cc1
InChIInChI=1S/C20H24N2O3S2/c1-14-20(26-15(2)21(3)4)18-8-6-7-9-19(18)22(14)27(23,24)17-12-10-16(25-5)11-13-17/h6-13,15H,1-5H3
InChIKeyPBVRBIZMDATKKB-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.20
Rot. Bonds6

About 1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine

1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine (PubChem CID 69407821) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine
PubChem CID69407821
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(SC(C)N(C)C)c3ccccc32)cc1
InChIInChI=1S/C20H24N2O3S2/c1-14-20(26-15(2)21(3)4)18-8-6-7-9-19(18)22(14)27(23,24)17-12-10-16(25-5)11-13-17/h6-13,15H,1-5H3
InChIKeyPBVRBIZMDATKKB-UHFFFAOYSA-N
XLogP4.20
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.20
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-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine (CID 69407821) is 1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine is COc1ccc(S(=O)(=O)n2c(C)c(SC(C)N(C)C)c3ccccc32)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is PBVRBIZMDATKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-14-20(26-15(2)21(3)4)18-8-6-7-9-19(18)22(14)27(23,24)17-12-10-16(25-5)11-13-17/h6-13,15H,1-5H3.
What are the key properties of 1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine?
1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 404.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)sulfonyl-2-methylindol-3-yl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 69407821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).