(2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C20H14BrClN2O4S — CID 60581027

IUPAC(2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(Oc1cccnc1Br)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C20H14BrClN2O4S/c21-19-17(6-3-10-23-19)28-20(25)14-7-8-15(22)18(12-14)29(26,27)24-11-9-13-4-1-2-5-16(13)24/h1-8,10,12H,9,11H2
InChIKeyYEPYBNMXWRMFSM-UHFFFAOYSA-N
MW493.77 g/mol
LogP4.47
Rot. Bonds4

About (2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

(2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 60581027) has the molecular formula C20H14BrClN2O4S and a molecular weight of 493.77 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID60581027
Molecular FormulaC20H14BrClN2O4S
Molecular Weight493.77 g/mol
Exact Mass491.95
IUPAC Name(2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(Oc1cccnc1Br)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C20H14BrClN2O4S/c21-19-17(6-3-10-23-19)28-20(25)14-7-8-15(22)18(12-14)29(26,27)24-11-9-13-4-1-2-5-16(13)24/h1-8,10,12H,9,11H2
InChIKeyYEPYBNMXWRMFSM-UHFFFAOYSA-N
XLogP4.47
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.77
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4599470
propyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 24530655
[(2R)-3-oxobutan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 9274404
[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 2083506
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605283
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 28575579
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 93274371
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 55498688
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605213
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2477303
N-(2-benzamidoethyl)-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 38202745
4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8831578

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of (2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 60581027) is (2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for (2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(Oc1cccnc1Br)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of (2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is YEPYBNMXWRMFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O4S/c21-19-17(6-3-10-23-19)28-20(25)14-7-8-15(22)18(12-14)29(26,27)24-11-9-13-4-1-2-5-16(13)24/h1-8,10,12H,9,11H2.
What are the key properties of (2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
(2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 493.77 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 60581027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).