2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine

C22H22N2O2S — CID 10199679

IUPAC2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine
SMILESCc1c(CCN)c2cc(S(=O)(=O)c3cccc4ccccc34)ccc2n1C
InChIInChI=1S/C22H22N2O2S/c1-15-18(12-13-23)20-14-17(10-11-21(20)24(15)2)27(25,26)22-9-5-7-16-6-3-4-8-19(16)22/h3-11,14H,12-13,23H2,1-2H3
InChIKeyMNKKKEXJDXIOMJ-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.97
Rot. Bonds4

About 2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine

2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine (PubChem CID 10199679) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine.

Molecular Properties

Compound Name2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine
PubChem CID10199679
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine
SMILESCc1c(CCN)c2cc(S(=O)(=O)c3cccc4ccccc34)ccc2n1C
InChIInChI=1S/C22H22N2O2S/c1-15-18(12-13-23)20-14-17(10-11-21(20)24(15)2)27(25,26)22-9-5-7-16-6-3-4-8-19(16)22/h3-11,14H,12-13,23H2,1-2H3
InChIKeyMNKKKEXJDXIOMJ-UHFFFAOYSA-N
XLogP3.97
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine?
The IUPAC name of 2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine (CID 10199679) is 2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine.
What is the SMILES notation for 2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine?
The canonical SMILES for 2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine is Cc1c(CCN)c2cc(S(=O)(=O)c3cccc4ccccc34)ccc2n1C.
What is the InChIKey of 2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine?
The InChIKey is MNKKKEXJDXIOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-18(12-13-23)20-14-17(10-11-21(20)24(15)2)27(25,26)22-9-5-7-16-6-3-4-8-19(16)22/h3-11,14H,12-13,23H2,1-2H3.
What are the key properties of 2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine?
2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine has a molecular weight of 378.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine is sourced from PubChem (CID 10199679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).