1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione

C18H18N2O2S — CID 17445669

IUPAC1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione
SMILESCSc1ccc(CN(C)CN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C18H18N2O2S/c1-19(11-13-7-9-14(23-2)10-8-13)12-20-16-6-4-3-5-15(16)17(21)18(20)22/h3-10H,11-12H2,1-2H3
InChIKeyBRJRJWIFBVSKNO-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.03
Rot. Bonds5

About 1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione

1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione (PubChem CID 17445669) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione
PubChem CID17445669
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione
SMILESCSc1ccc(CN(C)CN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C18H18N2O2S/c1-19(11-13-7-9-14(23-2)10-8-13)12-20-16-6-4-3-5-15(16)17(21)18(20)22/h3-10H,11-12H2,1-2H3
InChIKeyBRJRJWIFBVSKNO-UHFFFAOYSA-N
XLogP3.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione?
The IUPAC name of 1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione (CID 17445669) is 1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione is CSc1ccc(CN(C)CN2C(=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione?
The InChIKey is BRJRJWIFBVSKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-19(11-13-7-9-14(23-2)10-8-13)12-20-16-6-4-3-5-15(16)17(21)18(20)22/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione?
1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione has a molecular weight of 326.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]indole-2,3-dione is sourced from PubChem (CID 17445669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).