naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C25H18ClNO4S — CID 4599470

IUPACnaphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(Oc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C25H18ClNO4S/c26-22-12-10-20(25(28)31-21-11-9-17-5-1-2-7-19(17)15-21)16-24(22)32(29,30)27-14-13-18-6-3-4-8-23(18)27/h1-12,15-16H,13-14H2
InChIKeyOUWWAFPGTABTIL-UHFFFAOYSA-N
MW463.94 g/mol
LogP5.46
Rot. Bonds4

About naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 4599470) has the molecular formula C25H18ClNO4S and a molecular weight of 463.94 g/mol. Its IUPAC name is naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Namenaphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID4599470
Molecular FormulaC25H18ClNO4S
Molecular Weight463.94 g/mol
Exact Mass463.06
IUPAC Namenaphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(Oc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C25H18ClNO4S/c26-22-12-10-20(25(28)31-21-11-9-17-5-1-2-7-19(17)15-21)16-24(22)32(29,30)27-14-13-18-6-3-4-8-23(18)27/h1-12,15-16H,13-14H2
InChIKeyOUWWAFPGTABTIL-UHFFFAOYSA-N
XLogP5.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 55498688
(2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 60581027
[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
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 93274371
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605213
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 28575579
naphthalen-2-yl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552080
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 naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 4599470) is naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(Oc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is OUWWAFPGTABTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO4S/c26-22-12-10-20(25(28)31-21-11-9-17-5-1-2-7-19(17)15-21)16-24(22)32(29,30)27-14-13-18-6-3-4-8-23(18)27/h1-12,15-16H,13-14H2.
What are the key properties of naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 463.94 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4599470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).