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

C18H18N2O5S — CID 5144045

IUPAC3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C18H18N2O5S/c1-25-13-6-8-14(9-7-13)26(23,24)20-17(18(21)22)10-12-11-19-16-5-3-2-4-15(12)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)
InChIKeyVBZKTKSXUUPPES-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.15
Rot. Bonds7

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

3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 5144045) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
PubChem CID5144045
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C18H18N2O5S/c1-25-13-6-8-14(9-7-13)26(23,24)20-17(18(21)22)10-12-11-19-16-5-3-2-4-15(12)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)
InChIKeyVBZKTKSXUUPPES-UHFFFAOYSA-N
XLogP2.15
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 10767330
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid
CID 10506125
(2R)-N-hydroxy-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanamide
CID 10173762
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
CID 155168534
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 14048720
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-1-(4-methoxyphenyl)urea
CID 155168532
(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
CID 42080951
methyl (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 11794436
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid (CID 5144045) is 3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid is COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is VBZKTKSXUUPPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-25-13-6-8-14(9-7-13)26(23,24)20-17(18(21)22)10-12-11-19-16-5-3-2-4-15(12)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22).
What are the key properties of 3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 374.42 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 5144045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).