(2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid

C17H11NO8S2 — CID 159306442

IUPAC(2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid
SMILESO=C1/C(=C2\Nc3c(cccc3S(=O)(=O)O)C2=O)Cc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C17H11NO8S2/c19-16-11-7-9(27(21,22)23)5-4-8(11)6-12(16)15-17(20)10-2-1-3-13(14(10)18-15)28(24,25)26/h1-5,7,18H,6H2,(H,21,22,23)(H,24,25,26)/b15-12-
InChIKeySBBWGBPSUHFBOV-QINSGFPZSA-N
MW421.41 g/mol
LogP1.48
Rot. Bonds2

About (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid

(2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid (PubChem CID 159306442) has the molecular formula C17H11NO8S2 and a molecular weight of 421.41 g/mol. Its IUPAC name is (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid.

Molecular Properties

Compound Name(2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid
PubChem CID159306442
Molecular FormulaC17H11NO8S2
Molecular Weight421.41 g/mol
Exact Mass420.99
IUPAC Name(2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid
SMILESO=C1/C(=C2\Nc3c(cccc3S(=O)(=O)O)C2=O)Cc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C17H11NO8S2/c19-16-11-7-9(27(21,22)23)5-4-8(11)6-12(16)15-17(20)10-2-1-3-13(14(10)18-15)28(24,25)26/h1-5,7,18H,6H2,(H,21,22,23)(H,24,25,26)/b15-12-
InChIKeySBBWGBPSUHFBOV-QINSGFPZSA-N
XLogP1.48
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid?
The IUPAC name of (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid (CID 159306442) is (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid.
What is the SMILES notation for (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid?
The canonical SMILES for (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid is O=C1/C(=C2\Nc3c(cccc3S(=O)(=O)O)C2=O)Cc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid?
The InChIKey is SBBWGBPSUHFBOV-QINSGFPZSA-N. The full InChI is InChI=1S/C17H11NO8S2/c19-16-11-7-9(27(21,22)23)5-4-8(11)6-12(16)15-17(20)10-2-1-3-13(14(10)18-15)28(24,25)26/h1-5,7,18H,6H2,(H,21,22,23)(H,24,25,26)/b15-12-.
What are the key properties of (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid?
(2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid has a molecular weight of 421.41 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid is sourced from PubChem (CID 159306442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).