(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

C24H21NO6S — CID 2710037

IUPAC(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C24H21NO6S/c1-16(26)17-7-9-19(10-8-17)31-24(27)21-15-20(11-12-23(21)30-2)32(28,29)25-14-13-18-5-3-4-6-22(18)25/h3-12,15H,13-14H2,1-2H3
InChIKeyMYESNEVDKKJMHA-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.87
Rot. Bonds6

About (4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 2710037) has the molecular formula C24H21NO6S and a molecular weight of 451.50 g/mol. Its IUPAC name is (4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID2710037
Molecular FormulaC24H21NO6S
Molecular Weight451.50 g/mol
Exact Mass451.11
IUPAC Name(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C24H21NO6S/c1-16(26)17-7-9-19(10-8-17)31-24(27)21-15-20(11-12-23(21)30-2)32(28,29)25-14-13-18-5-3-4-6-22(18)25/h3-12,15H,13-14H2,1-2H3
InChIKeyMYESNEVDKKJMHA-UHFFFAOYSA-N
XLogP3.87
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8881484
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 55334797
5-(2,3-dihydroindol-1-ylsulfonyl)-N,N-diethyl-2-methoxybenzamide
CID 33237289
(4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 42965543
(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 28583082
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2638520
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2632427
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
N-cyclopentyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9214483
N-(2-amino-2-oxoethyl)-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9295743
1-(3-chloro-4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 974280

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of (4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (CID 2710037) is (4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for (4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for (4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of (4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is MYESNEVDKKJMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6S/c1-16(26)17-7-9-19(10-8-17)31-24(27)21-15-20(11-12-23(21)30-2)32(28,29)25-14-13-18-5-3-4-6-22(18)25/h3-12,15H,13-14H2,1-2H3.
What are the key properties of (4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 451.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 2710037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).