(4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C28H21NO5S — CID 2407728

IUPAC(4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(Oc1ccc(C(=O)c2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C28H21NO5S/c30-27(21-8-2-1-3-9-21)22-13-15-24(16-14-22)34-28(31)23-10-6-11-25(19-23)35(32,33)29-18-17-20-7-4-5-12-26(20)29/h1-16,19H,17-18H2
InChIKeyOSDQDYYASULRQR-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.89
Rot. Bonds6

About (4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

(4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 2407728) has the molecular formula C28H21NO5S and a molecular weight of 483.55 g/mol. Its IUPAC name is (4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID2407728
Molecular FormulaC28H21NO5S
Molecular Weight483.55 g/mol
Exact Mass483.11
IUPAC Name(4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(Oc1ccc(C(=O)c2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C28H21NO5S/c30-27(21-8-2-1-3-9-21)22-13-15-24(16-14-22)34-28(31)23-10-6-11-25(19-23)35(32,33)29-18-17-20-7-4-5-12-26(20)29/h1-16,19H,17-18H2
InChIKeyOSDQDYYASULRQR-UHFFFAOYSA-N
XLogP4.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8881484
(4-acetamidophenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 26188182
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
3-(2,3-dihydroindol-1-ylsulfonyl)-N-phenylbenzamide
CID 2704832
(2-anilino-2-oxoethyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551453
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
N-(2-benzamidoethyl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 55549519
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23960074

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of (4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 2407728) is (4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for (4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for (4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(Oc1ccc(C(=O)c2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of (4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is OSDQDYYASULRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO5S/c30-27(21-8-2-1-3-9-21)22-13-15-24(16-14-22)34-28(31)23-10-6-11-25(19-23)35(32,33)29-18-17-20-7-4-5-12-26(20)29/h1-16,19H,17-18H2.
What are the key properties of (4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
(4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 483.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2407728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).