4,5,7-trimethyl-1-methylsulfonylindol-6-amine

C12H16N2O2S — CID 54258177

IUPAC4,5,7-trimethyl-1-methylsulfonylindol-6-amine
SMILESCc1c(N)c(C)c2c(ccn2S(C)(=O)=O)c1C
InChIInChI=1S/C12H16N2O2S/c1-7-8(2)11(13)9(3)12-10(7)5-6-14(12)17(4,15)16/h5-6H,13H2,1-4H3
InChIKeyRBNVDUYACVVYEJ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.96
Rot. Bonds1

About 4,5,7-trimethyl-1-methylsulfonylindol-6-amine

4,5,7-trimethyl-1-methylsulfonylindol-6-amine (PubChem CID 54258177) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4,5,7-trimethyl-1-methylsulfonylindol-6-amine.

Molecular Properties

Compound Name4,5,7-trimethyl-1-methylsulfonylindol-6-amine
PubChem CID54258177
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4,5,7-trimethyl-1-methylsulfonylindol-6-amine
SMILESCc1c(N)c(C)c2c(ccn2S(C)(=O)=O)c1C
InChIInChI=1S/C12H16N2O2S/c1-7-8(2)11(13)9(3)12-10(7)5-6-14(12)17(4,15)16/h5-6H,13H2,1-4H3
InChIKeyRBNVDUYACVVYEJ-UHFFFAOYSA-N
XLogP1.96
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-trimethyl-1-methylsulfonylindol-6-amine?
The IUPAC name of 4,5,7-trimethyl-1-methylsulfonylindol-6-amine (CID 54258177) is 4,5,7-trimethyl-1-methylsulfonylindol-6-amine.
What is the SMILES notation for 4,5,7-trimethyl-1-methylsulfonylindol-6-amine?
The canonical SMILES for 4,5,7-trimethyl-1-methylsulfonylindol-6-amine is Cc1c(N)c(C)c2c(ccn2S(C)(=O)=O)c1C.
What is the InChIKey of 4,5,7-trimethyl-1-methylsulfonylindol-6-amine?
The InChIKey is RBNVDUYACVVYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-7-8(2)11(13)9(3)12-10(7)5-6-14(12)17(4,15)16/h5-6H,13H2,1-4H3.
What are the key properties of 4,5,7-trimethyl-1-methylsulfonylindol-6-amine?
4,5,7-trimethyl-1-methylsulfonylindol-6-amine has a molecular weight of 252.34 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trimethyl-1-methylsulfonylindol-6-amine is sourced from PubChem (CID 54258177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).