2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate

C50H36N4O12S2 — CID 157133707

IUPAC2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate
SMILESO=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.O=S(=O)(O)Oc1c(-c2[nH]c3ccccc3c2OS(=O)(=O)O)[nH]c2ccccc12.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21
InChIInChI=1S/C17H13NO2.C17H11NO2.C16H12N2O8S2/c2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15;19-27(20,21)25-15-9-5-1-3-7-11(9)17-13(15)14-16(26-28(22,23)24)10-6-2-4-8-12(10)18-14/h1-8,18-20H,9H2;1-8,18H,9H2;1-8,17-18H,(H,19,20,21)(H,22,23,24)/b;15-13-;
InChIKeyAJJGRIRQIRRXAK-JZKUNOOPSA-N
MW948.99 g/mol
LogP9.52
Rot. Bonds6

About 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate

2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate (PubChem CID 157133707) has the molecular formula C50H36N4O12S2 and a molecular weight of 948.99 g/mol. Its IUPAC name is 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate
PubChem CID157133707
Molecular FormulaC50H36N4O12S2
Molecular Weight948.99 g/mol
Exact Mass948.18
IUPAC Name2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate
SMILESO=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.O=S(=O)(O)Oc1c(-c2[nH]c3ccccc3c2OS(=O)(=O)O)[nH]c2ccccc12.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21
InChIInChI=1S/C17H13NO2.C17H11NO2.C16H12N2O8S2/c2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15;19-27(20,21)25-15-9-5-1-3-7-11(9)17-13(15)14-16(26-28(22,23)24)10-6-2-4-8-12(10)18-14/h1-8,18-20H,9H2;1-8,18H,9H2;1-8,17-18H,(H,19,20,21)(H,22,23,24)/b;15-13-;
InChIKeyAJJGRIRQIRRXAK-JZKUNOOPSA-N
XLogP9.52
TPSA261.20 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500948.99
LogP ≤ 59.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate?
The IUPAC name of 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate (CID 157133707) is 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate.
What is the SMILES notation for 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate?
The canonical SMILES for 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate is O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.O=S(=O)(O)Oc1c(-c2[nH]c3ccccc3c2OS(=O)(=O)O)[nH]c2ccccc12.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21.
What is the InChIKey of 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate?
The InChIKey is AJJGRIRQIRRXAK-JZKUNOOPSA-N. The full InChI is InChI=1S/C17H13NO2.C17H11NO2.C16H12N2O8S2/c2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15;19-27(20,21)25-15-9-5-1-3-7-11(9)17-13(15)14-16(26-28(22,23)24)10-6-2-4-8-12(10)18-14/h1-8,18-20H,9H2;1-8,18H,9H2;1-8,17-18H,(H,19,20,21)(H,22,23,24)/b;15-13-;.
What are the key properties of 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate?
2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate has a molecular weight of 948.99 g/mol, XLogP of 9.52, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate is sourced from PubChem (CID 157133707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).