(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide

C16H13N3O5S — CID 5331083

IUPAC(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIInChI=1S/C16H13N3O5S/c17-25(22,23)8-1-2-13-10(5-8)11(15(20)19-13)6-14-9-3-4-24-16(21)12(9)7-18-14/h1-2,5-7,18H,3-4H2,(H,19,20)(H2,17,22,23)/b11-6-
InChIKeyHHNLJCDJQYVVOF-WDZFZDKYSA-N
MW359.36 g/mol
LogP0.87
Rot. Bonds2

About (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide

(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide (PubChem CID 5331083) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide
PubChem CID5331083
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIInChI=1S/C16H13N3O5S/c17-25(22,23)8-1-2-13-10(5-8)11(15(20)19-13)6-14-9-3-4-24-16(21)12(9)7-18-14/h1-2,5-7,18H,3-4H2,(H,19,20)(H2,17,22,23)/b11-6-
InChIKeyHHNLJCDJQYVVOF-WDZFZDKYSA-N
XLogP0.87
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide?
The IUPAC name of (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide (CID 5331083) is (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide.
What is the SMILES notation for (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide?
The canonical SMILES for (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide is NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2.
What is the InChIKey of (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide?
The InChIKey is HHNLJCDJQYVVOF-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c17-25(22,23)8-1-2-13-10(5-8)11(15(20)19-13)6-14-9-3-4-24-16(21)12(9)7-18-14/h1-2,5-7,18H,3-4H2,(H,19,20)(H2,17,22,23)/b11-6-.
What are the key properties of (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide?
(3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide has a molecular weight of 359.36 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-oxo-3-[(4-oxo-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-1-yl)methylidene]-1H-indole-5-sulfonamide is sourced from PubChem (CID 5331083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).