2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

C19H20N2O5S — CID 3508902

IUPAC2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C19H20N2O5S/c1-2-26-14-7-9-15(10-8-14)27(24,25)21-18(19(22)23)11-13-12-20-17-6-4-3-5-16(13)17/h3-10,12,18,20-21H,2,11H2,1H3,(H,22,23)
InChIKeyBQUJNFAUBARJEM-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.54
Rot. Bonds8

About 2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 3508902) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID3508902
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C19H20N2O5S/c1-2-26-14-7-9-15(10-8-14)27(24,25)21-18(19(22)23)11-13-12-20-17-6-4-3-5-16(13)17/h3-10,12,18,20-21H,2,11H2,1H3,(H,22,23)
InChIKeyBQUJNFAUBARJEM-UHFFFAOYSA-N
XLogP2.54
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methoxytryptophan
CID 151018
Indeglitazar
CID 11395145
N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
CID 42627769
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 681823
5-Benzyloxyindole-3-acetic acid
CID 96340
(R)-3-(1H-Indol-3-yl)-2-[4-(4-methoxy-phenylethynyl)-benzenesulfonylamino]-propionic acid
CID 10624346
(2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57399258
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2464912
5-Methoxy-DL-tryptophan
CID 119802
Substituted phenylsulfonyltryptamine, 11i
CID 23655464
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)benzene-1-sulfonamide
CID 24825388
(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid
CID 71734104

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 3508902) is 2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BQUJNFAUBARJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-2-26-14-7-9-15(10-8-14)27(24,25)21-18(19(22)23)11-13-12-20-17-6-4-3-5-16(13)17/h3-10,12,18,20-21H,2,11H2,1H3,(H,22,23).
What are the key properties of 2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 388.45 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 3508902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).