2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide

C21H31N3O4S — CID 53124750

IUPAC2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1
InChIInChI=1S/C21H31N3O4S/c1-4-22(5-2)21(26)14-17-8-11-23(12-9-17)29(27,28)19-6-7-20-18(15-19)10-13-24(20)16(3)25/h6-7,15,17H,4-5,8-14H2,1-3H3
InChIKeyROYDISSNNVDMHO-UHFFFAOYSA-N
MW421.56 g/mol
LogP2.25
Rot. Bonds6

About 2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide

2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide (PubChem CID 53124750) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide
PubChem CID53124750
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1
InChIInChI=1S/C21H31N3O4S/c1-4-22(5-2)21(26)14-17-8-11-23(12-9-17)29(27,28)19-6-7-20-18(15-19)10-13-24(20)16(3)25/h6-7,15,17H,4-5,8-14H2,1-3H3
InChIKeyROYDISSNNVDMHO-UHFFFAOYSA-N
XLogP2.25
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 7436981
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-(3-chloro-4-methylphenyl)acetamide
CID 53124723
2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N-(3-fluorophenyl)acetamide
CID 53124712
2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 53124741
1-[4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]propan-2-one
CID 110665636
1-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119989182
1-[5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 120779993
1-[5-(2-ethylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110429038
1-[5-(2-cyclopropylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110871860
1-[6-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119975059
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide (CID 53124750) is 2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1.
What is the InChIKey of 2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide?
The InChIKey is ROYDISSNNVDMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-4-22(5-2)21(26)14-17-8-11-23(12-9-17)29(27,28)19-6-7-20-18(15-19)10-13-24(20)16(3)25/h6-7,15,17H,4-5,8-14H2,1-3H3.
What are the key properties of 2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide?
2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide has a molecular weight of 421.56 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N,N-diethylacetamide is sourced from PubChem (CID 53124750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).