3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid

C22H22N2O6S — CID 86292619

IUPAC3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid
SMILESCC1CC(S(=O)(=O)O)CC1N1/C(=C2\C(=O)Nc3ccc(O)cc32)C(O)c2ccccc21
InChIInChI=1S/C22H22N2O6S/c1-11-8-13(31(28,29)30)10-18(11)24-17-5-3-2-4-14(17)21(26)20(24)19-15-9-12(25)6-7-16(15)23-22(19)27/h2-7,9,11,13,18,21,25-26H,8,10H2,1H3,(H,23,27)(H,28,29,30)/b20-19-
InChIKeyGAGFQQHDGWURJM-VXPUYCOJSA-N
MW442.49 g/mol
LogP2.66
Rot. Bonds2

About 3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid

3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid (PubChem CID 86292619) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid
PubChem CID86292619
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid
SMILESCC1CC(S(=O)(=O)O)CC1N1/C(=C2\C(=O)Nc3ccc(O)cc32)C(O)c2ccccc21
InChIInChI=1S/C22H22N2O6S/c1-11-8-13(31(28,29)30)10-18(11)24-17-5-3-2-4-14(17)21(26)20(24)19-15-9-12(25)6-7-16(15)23-22(19)27/h2-7,9,11,13,18,21,25-26H,8,10H2,1H3,(H,23,27)(H,28,29,30)/b20-19-
InChIKeyGAGFQQHDGWURJM-VXPUYCOJSA-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

2-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-5-methylcyclopentane-1-sulfonic acid
CID 86292813
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
CID 73212810
CID 73212810
3-benzyl-6-hydroxy-2,3-dihydro-1H-quinolin-4-one
CID 19600633
3-hydroxy-4-(2-hydroxy-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)pyrrole-2,5-dione
CID 70509691
(3E)-5-hydroxy-3-[[6-[(E)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-pyridinyl]methylidene]-1H-indol-2-one
CID 24950374
3-hydroxy-2-[(3S,4R)-4-methylpyrrolidin-3-yl]-3H-isoindol-1-one
CID 90324221

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid?
The IUPAC name of 3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid (CID 86292619) is 3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid.
What is the SMILES notation for 3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid?
The canonical SMILES for 3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid is CC1CC(S(=O)(=O)O)CC1N1/C(=C2\C(=O)Nc3ccc(O)cc32)C(O)c2ccccc21.
What is the InChIKey of 3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid?
The InChIKey is GAGFQQHDGWURJM-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-11-8-13(31(28,29)30)10-18(11)24-17-5-3-2-4-14(17)21(26)20(24)19-15-9-12(25)6-7-16(15)23-22(19)27/h2-7,9,11,13,18,21,25-26H,8,10H2,1H3,(H,23,27)(H,28,29,30)/b20-19-.
What are the key properties of 3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid?
3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-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 3-[(2Z)-3-hydroxy-2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)-3H-indol-1-yl]-4-methylcyclopentane-1-sulfonic acid is sourced from PubChem (CID 86292619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).