2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid

C19H20N2O4S — CID 139660536

IUPAC2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O4S/c22-19(23)18(12-14-13-21-17-9-5-4-8-16(14)17)20-10-11-26(24,25)15-6-2-1-3-7-15/h1-9,13,18,20-21H,10-12H2,(H,22,23)
InChIKeyFDGJBKUTMFJFHA-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.23
Rot. Bonds8

About 2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid

2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 139660536) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID139660536
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O4S/c22-19(23)18(12-14-13-21-17-9-5-4-8-16(14)17)20-10-11-26(24,25)15-6-2-1-3-7-15/h1-9,13,18,20-21H,10-12H2,(H,22,23)
InChIKeyFDGJBKUTMFJFHA-UHFFFAOYSA-N
XLogP2.23
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
3-(1H-indol-3-yl)-2-[(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 123578433
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 29276544
2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 23088944
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid (CID 139660536) is 2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FDGJBKUTMFJFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-19(23)18(12-14-13-21-17-9-5-4-8-16(14)17)20-10-11-26(24,25)15-6-2-1-3-7-15/h1-9,13,18,20-21H,10-12H2,(H,22,23).
What are the key properties of 2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 372.45 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 139660536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).