3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

C21H21N3O6S — CID 68789962

IUPAC3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIInChI=1S/C21H21N3O6S/c1-22-31(29,30)11-5-7-15-13(9-11)14(21(28)24-15)10-17-12(6-8-19(26)27)20-16(23-17)3-2-4-18(20)25/h5,7,9-10,22-23H,2-4,6,8H2,1H3,(H,24,28)(H,26,27)
InChIKeyJOBVMHHFKRAVRI-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.95
Rot. Bonds6

About 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (PubChem CID 68789962) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
PubChem CID68789962
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIInChI=1S/C21H21N3O6S/c1-22-31(29,30)11-5-7-15-13(9-11)14(21(28)24-15)10-17-12(6-8-19(26)27)20-16(23-17)3-2-4-18(20)25/h5,7,9-10,22-23H,2-4,6,8H2,1H3,(H,24,28)(H,26,27)
InChIKeyJOBVMHHFKRAVRI-UHFFFAOYSA-N
XLogP1.95
TPSA145.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
CID 72651806
3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68791156
3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68791797
3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one
CID 68789979
3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68789647
2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid
CID 85155105
(3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one
CID 46846839
3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide
CID 68789497
5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one
CID 68791012
N-[2-(diethylamino)ethyl]-3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanamide
CID 68789646
N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide
CID 46913878
3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 46847378

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (CID 68789962) is 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is CNS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2.
What is the InChIKey of 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The InChIKey is JOBVMHHFKRAVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-22-31(29,30)11-5-7-15-13(9-11)14(21(28)24-15)10-17-12(6-8-19(26)27)20-16(23-17)3-2-4-18(20)25/h5,7,9-10,22-23H,2-4,6,8H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid has a molecular weight of 443.48 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is sourced from PubChem (CID 68789962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).