2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate

C18H21N3O5S — CID 67883880

IUPAC2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate
SMILESNS(=O)(=O)c1ccc(CCNc2[nH]c3ccccc3c2CC(=O)O)cc1.O
InChIInChI=1S/C18H19N3O4S.H2O/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-18-15(11-17(22)23)14-3-1-2-4-16(14)21-18;/h1-8,20-21H,9-11H2,(H,22,23)(H2,19,24,25);1H2
InChIKeyIQCCWMSPSRSENS-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.27
Rot. Bonds7

About 2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate

2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate (PubChem CID 67883880) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate.

Molecular Properties

Compound Name2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate
PubChem CID67883880
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate
SMILESNS(=O)(=O)c1ccc(CCNc2[nH]c3ccccc3c2CC(=O)O)cc1.O
InChIInChI=1S/C18H19N3O4S.H2O/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-18-15(11-17(22)23)14-3-1-2-4-16(14)21-18;/h1-8,20-21H,9-11H2,(H,22,23)(H2,19,24,25);1H2
InChIKeyIQCCWMSPSRSENS-UHFFFAOYSA-N
XLogP1.27
TPSA156.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate?
The IUPAC name of 2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate (CID 67883880) is 2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate.
What is the SMILES notation for 2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate?
The canonical SMILES for 2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate is NS(=O)(=O)c1ccc(CCNc2[nH]c3ccccc3c2CC(=O)O)cc1.O.
What is the InChIKey of 2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate?
The InChIKey is IQCCWMSPSRSENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S.H2O/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-18-15(11-17(22)23)14-3-1-2-4-16(14)21-18;/h1-8,20-21H,9-11H2,(H,22,23)(H2,19,24,25);1H2.
What are the key properties of 2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate?
2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate has a molecular weight of 391.45 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate is sourced from PubChem (CID 67883880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).