2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid

C22H22N2O6S — CID 86292813

IUPAC2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid
SMILESCC1CCC(N2/C(=C3\C(=O)Nc4ccc(O)cc43)C(O)c3ccccc32)C1S(=O)(=O)O
InChIInChI=1S/C22H22N2O6S/c1-11-6-9-17(21(11)31(28,29)30)24-16-5-3-2-4-13(16)20(26)19(24)18-14-10-12(25)7-8-15(14)23-22(18)27/h2-5,7-8,10-11,17,20-21,25-26H,6,9H2,1H3,(H,23,27)(H,28,29,30)/b19-18-
InChIKeyDRJKDDMDRJWASZ-HNENSFHCSA-N
MW442.49 g/mol
LogP2.66
Rot. Bonds2

About 2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid

2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid (PubChem CID 86292813) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid.

Molecular Properties

Compound Name2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid
PubChem CID86292813
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid
SMILESCC1CCC(N2/C(=C3\C(=O)Nc4ccc(O)cc43)C(O)c3ccccc32)C1S(=O)(=O)O
InChIInChI=1S/C22H22N2O6S/c1-11-6-9-17(21(11)31(28,29)30)24-16-5-3-2-4-13(16)20(26)19(24)18-14-10-12(25)7-8-15(14)23-22(18)27/h2-5,7-8,10-11,17,20-21,25-26H,6,9H2,1H3,(H,23,27)(H,28,29,30)/b19-18-
InChIKeyDRJKDDMDRJWASZ-HNENSFHCSA-N
XLogP2.66
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid
CID 86292619
3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-1-methylcyclopentane-1-sulfonic acid
CID 86292621
(2Z)-3-hydroxy-2-(2-oxo-1H-indol-3-ylidene)-3H-indole-1-sulfonic acid
CID 86291618
3-cyclopentylidene-5-(4-methylpiperidin-1-yl)sulfonyl-1H-indol-2-one
CID 50759969
6,10-dihydroxy-10H-phenanthren-9-one
CID 156704624
9H-fluorene-3,9-diol
CID 75537244
(11R)-11-hydroxy-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 92852371
N-cyclohexyl-3-cyclopentylidene-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 50760076
N-(4-methylcyclohexyl)-2-oxo-3-propan-2-ylidene-1H-indole-5-sulfonamide
CID 50760174
3-[3-(2-methylcyclobutyl)-2-oxopropyl]-1-piperidin-4-yl-3H-indol-2-one
CID 123417918
5-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 79335937
3-[(2,4-dihydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 57257956

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid?
The IUPAC name of 2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid (CID 86292813) is 2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid.
What is the SMILES notation for 2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid?
The canonical SMILES for 2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid is CC1CCC(N2/C(=C3\C(=O)Nc4ccc(O)cc43)C(O)c3ccccc32)C1S(=O)(=O)O.
What is the InChIKey of 2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid?
The InChIKey is DRJKDDMDRJWASZ-HNENSFHCSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-11-6-9-17(21(11)31(28,29)30)24-16-5-3-2-4-13(16)20(26)19(24)18-14-10-12(25)7-8-15(14)23-22(18)27/h2-5,7-8,10-11,17,20-21,25-26H,6,9H2,1H3,(H,23,27)(H,28,29,30)/b19-18-.
What are the key properties of 2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid?
2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid has a molecular weight of 442.49 g/mol, XLogP of 2.66, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid is sourced from PubChem (CID 86292813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).