[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone

C16H18N2OS — CID 79808318

IUPAC[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)N1CC(CCN)c2ccccc21
InChIInChI=1S/C16H18N2OS/c1-11-9-20-10-14(11)16(19)18-8-12(6-7-17)13-4-2-3-5-15(13)18/h2-5,9-10,12H,6-8,17H2,1H3
InChIKeyXWQULHQSOSOIIP-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.15
Rot. Bonds3

About [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone

[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone (PubChem CID 79808318) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone
PubChem CID79808318
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)N1CC(CCN)c2ccccc21
InChIInChI=1S/C16H18N2OS/c1-11-9-20-10-14(11)16(19)18-8-12(6-7-17)13-4-2-3-5-15(13)18/h2-5,9-10,12H,6-8,17H2,1H3
InChIKeyXWQULHQSOSOIIP-UHFFFAOYSA-N
XLogP3.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 63235783
(3S)-1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574107
1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565160
1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 63235471
[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 63235606
[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(2-hydroxy-5-methylsulfanylphenyl)methanone
CID 167755510
1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 63235305
[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(5-chlorofuran-2-yl)methanone
CID 63235429
[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 63235135
3-(2-aminoethyl)-N-phenyl-2,3-dihydroindole-1-carboxamide
CID 63235966
1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115949470
[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(oxan-4-yl)methanone
CID 63234920

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone?
The IUPAC name of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone (CID 79808318) is [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone.
What is the SMILES notation for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone?
The canonical SMILES for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone is Cc1cscc1C(=O)N1CC(CCN)c2ccccc21.
What is the InChIKey of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone?
The InChIKey is XWQULHQSOSOIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11-9-20-10-14(11)16(19)18-8-12(6-7-17)13-4-2-3-5-15(13)18/h2-5,9-10,12H,6-8,17H2,1H3.
What are the key properties of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone?
[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone has a molecular weight of 286.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-methylthiophen-3-yl)methanone is sourced from PubChem (CID 79808318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).