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

C18H21N3O5S — CID 67883879

IUPAC2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate
SMILESNS(=O)(=O)c1ccc(CCNC(C(=O)O)c2c[nH]c3ccccc23)cc1.O
InChIInChI=1S/C18H19N3O4S.H2O/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-17(18(22)23)15-11-21-16-4-2-1-3-14(15)16;/h1-8,11,17,20-21H,9-10H2,(H,22,23)(H2,19,24,25);1H2
InChIKeyUKQZZQSEWMSUHQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.95
Rot. Bonds7

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

2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate (PubChem CID 67883879) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate
PubChem CID67883879
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate
SMILESNS(=O)(=O)c1ccc(CCNC(C(=O)O)c2c[nH]c3ccccc23)cc1.O
InChIInChI=1S/C18H19N3O4S.H2O/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-17(18(22)23)15-11-21-16-4-2-1-3-14(15)16;/h1-8,11,17,20-21H,9-10H2,(H,22,23)(H2,19,24,25);1H2
InChIKeyUKQZZQSEWMSUHQ-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid
CID 84748341
4-[2-[[(1S)-2-(6-methyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 139422932
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
2-[2-(4-sulfamoylphenyl)ethylamino]butanoic acid
CID 115353272
4-[2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511461
2-[2-[2-(4-sulfamoylphenyl)ethylamino]-1H-indol-3-yl]acetic acid;hydrate
CID 67883880
(2R)-2-(furan-2-ylmethylamino)-2-(1H-indol-3-yl)acetic acid
CID 42536101
1-[2-(1H-indol-3-yl)ethyl]-3-(4-sulfamoylphenyl)urea
CID 24650587
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 110996065
4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide
CID 40818667
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone
CID 139422939
2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid
CID 166263876

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate?
The IUPAC name of 2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate (CID 67883879) is 2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate.
What is the SMILES notation for 2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate?
The canonical SMILES for 2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate is NS(=O)(=O)c1ccc(CCNC(C(=O)O)c2c[nH]c3ccccc23)cc1.O.
What is the InChIKey of 2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate?
The InChIKey is UKQZZQSEWMSUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S.H2O/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-17(18(22)23)15-11-21-16-4-2-1-3-14(15)16;/h1-8,11,17,20-21H,9-10H2,(H,22,23)(H2,19,24,25);1H2.
What are the key properties of 2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate?
2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate has a molecular weight of 391.45 g/mol, XLogP of 0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate is sourced from PubChem (CID 67883879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).