methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate

C20H24N2O4S — CID 37309226

IUPACmethyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCCCN2CCc3ccccc32)c1
InChIInChI=1S/C20H24N2O4S/c1-15-8-9-17(20(23)26-2)14-19(15)27(24,25)21-11-5-12-22-13-10-16-6-3-4-7-18(16)22/h3-4,6-9,14,21H,5,10-13H2,1-2H3
InChIKeyBXOXIDRMAFIKQD-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.51
Rot. Bonds7

About methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate

methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate (PubChem CID 37309226) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate
PubChem CID37309226
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCCCN2CCc3ccccc32)c1
InChIInChI=1S/C20H24N2O4S/c1-15-8-9-17(20(23)26-2)14-19(15)27(24,25)21-11-5-12-22-13-10-16-6-3-4-7-18(16)22/h3-4,6-9,14,21H,5,10-13H2,1-2H3
InChIKeyBXOXIDRMAFIKQD-UHFFFAOYSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
N-[3-(2,3-dihydroindol-1-yl)propyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100535559
methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439
methyl 4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 20938643
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
CID 120717524
methyl 4-methyl-3-(2-pyridin-3-ylethylsulfamoyl)benzoate
CID 37265699
(2S)-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 28636355
2-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-methylpropanamide
CID 61264292
5-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-methylbenzamide
CID 120642594
ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
CID 120706731
methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate
CID 55229717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate (CID 37309226) is methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)NCCCN2CCc3ccccc32)c1.
What is the InChIKey of methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate?
The InChIKey is BXOXIDRMAFIKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15-8-9-17(20(23)26-2)14-19(15)27(24,25)21-11-5-12-22-13-10-16-6-3-4-7-18(16)22/h3-4,6-9,14,21H,5,10-13H2,1-2H3.
What are the key properties of methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate?
methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate has a molecular weight of 388.49 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 37309226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).