3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

C17H17N3O5S — CID 5329140

IUPAC3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C17H17N3O5S/c1-9-10(2-5-16(21)22)8-19-15(9)7-13-12-6-11(26(18,24)25)3-4-14(12)20-17(13)23/h3-4,6-8,19H,2,5H2,1H3,(H,20,23)(H,21,22)(H2,18,24,25)/b13-7-
InChIKeyYLOCIDYFMMJTMC-QPEQYQDCSA-N
MW375.41 g/mol
LogP1.48
Rot. Bonds5

About 3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 5329140) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID5329140
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C17H17N3O5S/c1-9-10(2-5-16(21)22)8-19-15(9)7-13-12-6-11(26(18,24)25)3-4-14(12)20-17(13)23/h3-4,6-8,19H,2,5H2,1H3,(H,20,23)(H,21,22)(H2,18,24,25)/b13-7-
InChIKeyYLOCIDYFMMJTMC-QPEQYQDCSA-N
XLogP1.48
TPSA142.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (CID 5329140) is 3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(S(N)(=O)=O)cc21.
What is the InChIKey of 3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is YLOCIDYFMMJTMC-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-9-10(2-5-16(21)22)8-19-15(9)7-13-12-6-11(26(18,24)25)3-4-14(12)20-17(13)23/h3-4,6-8,19H,2,5H2,1H3,(H,20,23)(H,21,22)(H2,18,24,25)/b13-7-.
What are the key properties of 3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 375.41 g/mol, XLogP of 1.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5329140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).