[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C26H26N2O6S — CID 4018613

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)c1C
InChIInChI=1S/C26H26N2O6S/c1-15-12-19-8-5-6-11-22(19)28(15)35(32,33)21-10-7-9-20(13-21)26(31)34-14-23(30)25-16(2)24(18(4)29)17(3)27-25/h5-11,13,15,27H,12,14H2,1-4H3
InChIKeyQXWGMROQVWAEOZ-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.01
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 4018613) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
PubChem CID4018613
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)c1C
InChIInChI=1S/C26H26N2O6S/c1-15-12-19-8-5-6-11-22(19)28(15)35(32,33)21-10-7-9-20(13-21)26(31)34-14-23(30)25-16(2)24(18(4)29)17(3)27-25/h5-11,13,15,27H,12,14H2,1-4H3
InChIKeyQXWGMROQVWAEOZ-UHFFFAOYSA-N
XLogP4.01
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 6515695
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CID 92830192
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
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[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2539387
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 23767738
methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30025575
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CID 2551147
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42965395
[2-(cyclooctylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551237
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551060
[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2092411
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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 4018613) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The InChIKey is QXWGMROQVWAEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-15-12-19-8-5-6-11-22(19)28(15)35(32,33)21-10-7-9-20(13-21)26(31)34-14-23(30)25-16(2)24(18(4)29)17(3)27-25/h5-11,13,15,27H,12,14H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 494.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 4018613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).