1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine

C13H20N2O2S — CID 55262070

IUPAC1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine
SMILESCC(C)CCS(=O)(=O)N1CCc2cc(N)ccc21
InChIInChI=1S/C13H20N2O2S/c1-10(2)6-8-18(16,17)15-7-5-11-9-12(14)3-4-13(11)15/h3-4,9-10H,5-8,14H2,1-2H3
InChIKeyYSIDUELMGSTUBU-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.01
Rot. Bonds4

About 1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine

1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine (PubChem CID 55262070) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine.

Molecular Properties

Compound Name1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine
PubChem CID55262070
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine
SMILESCC(C)CCS(=O)(=O)N1CCc2cc(N)ccc21
InChIInChI=1S/C13H20N2O2S/c1-10(2)6-8-18(16,17)15-7-5-11-9-12(14)3-4-13(11)15/h3-4,9-10H,5-8,14H2,1-2H3
InChIKeyYSIDUELMGSTUBU-UHFFFAOYSA-N
XLogP2.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine?
The IUPAC name of 1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine (CID 55262070) is 1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine.
What is the SMILES notation for 1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine?
The canonical SMILES for 1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine is CC(C)CCS(=O)(=O)N1CCc2cc(N)ccc21.
What is the InChIKey of 1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine?
The InChIKey is YSIDUELMGSTUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10(2)6-8-18(16,17)15-7-5-11-9-12(14)3-4-13(11)15/h3-4,9-10H,5-8,14H2,1-2H3.
What are the key properties of 1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine?
1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine has a molecular weight of 268.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine is sourced from PubChem (CID 55262070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).