2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone

C21H31N3O3S — CID 78829310

IUPAC2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
SMILESC=C(C)CN(CC)CC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H31N3O3S/c1-4-22(15-17(2)3)16-21(25)24-13-10-18-14-19(8-9-20(18)24)28(26,27)23-11-6-5-7-12-23/h8-9,14H,2,4-7,10-13,15-16H2,1,3H3
InChIKeyHGBHAVWOCCWBNH-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.65
Rot. Bonds7

About 2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone

2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 78829310) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID78829310
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
SMILESC=C(C)CN(CC)CC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H31N3O3S/c1-4-22(15-17(2)3)16-21(25)24-13-10-18-14-19(8-9-20(18)24)28(26,27)23-11-6-5-7-12-23/h8-9,14H,2,4-7,10-13,15-16H2,1,3H3
InChIKeyHGBHAVWOCCWBNH-UHFFFAOYSA-N
XLogP2.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N-ethyl-3-fluoroanilino)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 55868878
2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 167990347
N-methyl-N-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]thiophene-2-carboxamide
CID 55607363
methyl 2-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]sulfanylacetate
CID 24527163
1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025637
3-cyclopentylsulfonyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55759883
2-(4-fluorophenyl)sulfanyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097857
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
CID 55438622
1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 3647350
2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide
CID 53124750
2-(2-methoxy-5-methylphenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097874

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone (CID 78829310) is 2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone is C=C(C)CN(CC)CC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is HGBHAVWOCCWBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-4-22(15-17(2)3)16-21(25)24-13-10-18-14-19(8-9-20(18)24)28(26,27)23-11-6-5-7-12-23/h8-9,14H,2,4-7,10-13,15-16H2,1,3H3.
What are the key properties of 2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 405.56 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 78829310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).