3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid

C22H25N3O5S — CID 72651806

IUPAC3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)CCCCC3)C(=O)N2
InChIInChI=1S/C22H25N3O5S/c1-23-31(29,30)13-7-9-19-16(11-13)17(22(28)25-19)12-20-15(8-10-21(26)27)14-5-3-2-4-6-18(14)24-20/h7,9,11-12,23-24H,2-6,8,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyHARXFPJQZATURW-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.70
Rot. Bonds6

About 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid

3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid (PubChem CID 72651806) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
PubChem CID72651806
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)CCCCC3)C(=O)N2
InChIInChI=1S/C22H25N3O5S/c1-23-31(29,30)13-7-9-19-16(11-13)17(22(28)25-19)12-20-15(8-10-21(26)27)14-5-3-2-4-6-18(14)24-20/h7,9,11-12,23-24H,2-6,8,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyHARXFPJQZATURW-UHFFFAOYSA-N
XLogP2.70
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.70
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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Related Compounds

3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68789962
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
3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
CID 72651795
3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
CID 5329163
3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide
CID 74974296
3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 85154128
2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
CID 57065805
5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72651797
N-(2-hydroxyethyl)-3-[[3-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 74058369
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-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 73096116

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid?
The IUPAC name of 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) is 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid is CNS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)CCCCC3)C(=O)N2.
What is the InChIKey of 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid?
The InChIKey is HARXFPJQZATURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-23-31(29,30)13-7-9-19-16(11-13)17(22(28)25-19)12-20-15(8-10-21(26)27)14-5-3-2-4-6-18(14)24-20/h7,9,11-12,23-24H,2-6,8,10H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid?
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid has a molecular weight of 443.53 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 72651806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).