sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate

C17H10NNaO8S2 — CID 157420375

IUPACsodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate
SMILESO=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Cc2ccc(S(=O)(=O)[O-])cc21.[Na+]
InChIInChI=1S/C17H11NO8S2.Na/c19-16-11-6-9(27(21,22)23)2-1-8(11)5-13(16)15-17(20)12-7-10(28(24,25)26)3-4-14(12)18-15;/h1-4,6-7,18H,5H2,(H,21,22,23)(H,24,25,26);/q;+1/p-1/b15-13-;
InChIKeyBAZBDOZTYKNJLC-ZDCVYKBASA-M
MW443.39 g/mol
LogP-1.86
Rot. Bonds2

About sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate

sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate (PubChem CID 157420375) has the molecular formula C17H10NNaO8S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate.

Molecular Properties

Compound Namesodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate
PubChem CID157420375
Molecular FormulaC17H10NNaO8S2
Molecular Weight443.39 g/mol
Exact Mass442.97
IUPAC Namesodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate
SMILESO=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Cc2ccc(S(=O)(=O)[O-])cc21.[Na+]
InChIInChI=1S/C17H11NO8S2.Na/c19-16-11-6-9(27(21,22)23)2-1-8(11)5-13(16)15-17(20)12-7-10(28(24,25)26)3-4-14(12)18-15;/h1-4,6-7,18H,5H2,(H,21,22,23)(H,24,25,26);/q;+1/p-1/b15-13-;
InChIKeyBAZBDOZTYKNJLC-ZDCVYKBASA-M
XLogP-1.86
TPSA157.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-inden-2-ylidene)-1H-indole-7-sulfonic acid
CID 159306442
10-oxo-9H-anthracene-2,6-disulfonic acid
CID 169091723
2,3-dioxo-1H-indole-5-sulfonic acid;hydrochloride
CID 87793086
disodium;9H-fluorene-2,7-disulfonate
CID 21178460
CID 88515722
CID 88515722
sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate
CID 172838674
9,10-dihydroanthracene-2,6-disulfonic acid
CID 21114729
9-methylsulfonyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one
CID 158057296
disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate
CID 172846316
9,10-dioxoanthracene-2,7-disulfonate
CID 3731589
2-methoxy-6-oxo-7,12-dihydro-5H-indeno[1,2-d][1]benzazepine-9-sulfonamide
CID 157130294
9-methylidenefluorene-2,7-disulfonic acid
CID 130291005

Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate?
The IUPAC name of sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate (CID 157420375) is sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate.
What is the SMILES notation for sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate?
The canonical SMILES for sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate is O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Cc2ccc(S(=O)(=O)[O-])cc21.[Na+].
What is the InChIKey of sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate?
The InChIKey is BAZBDOZTYKNJLC-ZDCVYKBASA-M. The full InChI is InChI=1S/C17H11NO8S2.Na/c19-16-11-6-9(27(21,22)23)2-1-8(11)5-13(16)15-17(20)12-7-10(28(24,25)26)3-4-14(12)18-15;/h1-4,6-7,18H,5H2,(H,21,22,23)(H,24,25,26);/q;+1/p-1/b15-13-;.
What are the key properties of sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate?
sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate has a molecular weight of 443.39 g/mol, XLogP of -1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indene-5-sulfonate is sourced from PubChem (CID 157420375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).