[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone

C18H20N2O2S — CID 167755510

IUPAC[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(O)c(C(=O)N2CC(CCN)c3ccccc32)c1
InChIInChI=1S/C18H20N2O2S/c1-23-13-6-7-17(21)15(10-13)18(22)20-11-12(8-9-19)14-4-2-3-5-16(14)20/h2-7,10,12,21H,8-9,11,19H2,1H3
InChIKeyCOUPPBVCTNSGSZ-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.21
Rot. Bonds4

About [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone

[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone (PubChem CID 167755510) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone
PubChem CID167755510
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(O)c(C(=O)N2CC(CCN)c3ccccc32)c1
InChIInChI=1S/C18H20N2O2S/c1-23-13-6-7-17(21)15(10-13)18(22)20-11-12(8-9-19)14-4-2-3-5-16(14)20/h2-7,10,12,21H,8-9,11,19H2,1H3
InChIKeyCOUPPBVCTNSGSZ-UHFFFAOYSA-N
XLogP3.21
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone?
The IUPAC name of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone (CID 167755510) is [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone.
What is the SMILES notation for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone?
The canonical SMILES for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone is CSc1ccc(O)c(C(=O)N2CC(CCN)c3ccccc32)c1.
What is the InChIKey of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone?
The InChIKey is COUPPBVCTNSGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-23-13-6-7-17(21)15(10-13)18(22)20-11-12(8-9-19)14-4-2-3-5-16(14)20/h2-7,10,12,21H,8-9,11,19H2,1H3.
What are the key properties of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone?
[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone has a molecular weight of 328.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone is sourced from PubChem (CID 167755510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).