2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid

C21H25N3O5S — CID 67715252

IUPAC2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid
SMILESNCCc1c[nH]c2ccc(OCCCCNS(=O)(=O)c3ccccc3C(=O)O)cc12
InChIInChI=1S/C21H25N3O5S/c22-10-9-15-14-23-19-8-7-16(13-18(15)19)29-12-4-3-11-24-30(27,28)20-6-2-1-5-17(20)21(25)26/h1-2,5-8,13-14,23-24H,3-4,9-12,22H2,(H,25,26)
InChIKeyJXTXMUCBHURUOA-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.50
Rot. Bonds11

About 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid

2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid (PubChem CID 67715252) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid
PubChem CID67715252
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid
SMILESNCCc1c[nH]c2ccc(OCCCCNS(=O)(=O)c3ccccc3C(=O)O)cc12
InChIInChI=1S/C21H25N3O5S/c22-10-9-15-14-23-19-8-7-16(13-18(15)19)29-12-4-3-11-24-30(27,28)20-6-2-1-5-17(20)21(25)26/h1-2,5-8,13-14,23-24H,3-4,9-12,22H2,(H,25,26)
InChIKeyJXTXMUCBHURUOA-UHFFFAOYSA-N
XLogP2.50
TPSA134.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]hexyl]methanesulfonamide;hydrochloride
CID 22097965
5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]pentan-1-amine
CID 15341730
N-[6-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]oxy]hexyl]methanesulfonamide
CID 70100959
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride
CID 19029941
2-[5-(2-fluoroethoxy)-1H-indol-3-yl]ethanamine
CID 71510843
2-[5-(6-ethoxyhexoxy)-1H-indol-3-yl]ethanamine
CID 15342178
N-[2-[7-[4-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
CID 46888491
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride
CID 19691093
benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate
CID 71313888

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid?
The IUPAC name of 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid (CID 67715252) is 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid is NCCc1c[nH]c2ccc(OCCCCNS(=O)(=O)c3ccccc3C(=O)O)cc12.
What is the InChIKey of 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid?
The InChIKey is JXTXMUCBHURUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c22-10-9-15-14-23-19-8-7-16(13-18(15)19)29-12-4-3-11-24-30(27,28)20-6-2-1-5-17(20)21(25)26/h1-2,5-8,13-14,23-24H,3-4,9-12,22H2,(H,25,26).
What are the key properties of 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid?
2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid has a molecular weight of 431.51 g/mol, XLogP of 2.50, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid is sourced from PubChem (CID 67715252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).