1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine

C16H18N2O2S — CID 28707123

IUPAC1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine
SMILESNc1ccc2c(c1)N(S(=O)(=O)CCc1ccccc1)CC2
InChIInChI=1S/C16H18N2O2S/c17-15-7-6-14-8-10-18(16(14)12-15)21(19,20)11-9-13-4-2-1-3-5-13/h1-7,12H,8-11,17H2
InChIKeyKSTYJOIPGUHBJJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.20
Rot. Bonds4

About 1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine

1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine (PubChem CID 28707123) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine.

Molecular Properties

Compound Name1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine
PubChem CID28707123
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine
SMILESNc1ccc2c(c1)N(S(=O)(=O)CCc1ccccc1)CC2
InChIInChI=1S/C16H18N2O2S/c17-15-7-6-14-8-10-18(16(14)12-15)21(19,20)11-9-13-4-2-1-3-5-13/h1-7,12H,8-11,17H2
InChIKeyKSTYJOIPGUHBJJ-UHFFFAOYSA-N
XLogP2.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.20
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-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine?
The IUPAC name of 1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine (CID 28707123) is 1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine.
What is the SMILES notation for 1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine?
The canonical SMILES for 1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine is Nc1ccc2c(c1)N(S(=O)(=O)CCc1ccccc1)CC2.
What is the InChIKey of 1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine?
The InChIKey is KSTYJOIPGUHBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c17-15-7-6-14-8-10-18(16(14)12-15)21(19,20)11-9-13-4-2-1-3-5-13/h1-7,12H,8-11,17H2.
What are the key properties of 1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine?
1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine has a molecular weight of 302.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethylsulfonyl)-2,3-dihydroindol-6-amine is sourced from PubChem (CID 28707123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).