ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate

C16H15N3O5S — CID 23647624

IUPACethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate
SMILESCCOC(=O)/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1
InChIInChI=1S/C16H15N3O5S/c1-2-24-16(21)14(12-4-3-7-18-12)13-10-8-9(25(17,22)23)5-6-11(10)19-15(13)20/h3-8,18H,2H2,1H3,(H,19,20)(H2,17,22,23)/b14-13+
InChIKeyFXRJYHONCQIWHF-BUHFOSPRSA-N
MW361.38 g/mol
LogP1.09
Rot. Bonds4

About ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate

ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate (PubChem CID 23647624) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate
PubChem CID23647624
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Nameethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate
SMILESCCOC(=O)/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1
InChIInChI=1S/C16H15N3O5S/c1-2-24-16(21)14(12-4-3-7-18-12)13-10-8-9(25(17,22)23)5-6-11(10)19-15(13)20/h3-8,18H,2H2,1H3,(H,19,20)(H2,17,22,23)/b14-13+
InChIKeyFXRJYHONCQIWHF-BUHFOSPRSA-N
XLogP1.09
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.09
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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Related Compounds

3-Substituted indolin-2-one 11c
CID 5329140
(3Z)-N-methyl-2-oxo-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 5331082
(3Z)-2-oxo-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 5331083
(3Z)-2-oxo-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-N-(propan-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 5331084
(3Z)-N,N-dimethyl-2-oxo-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 5331085
(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 23647616
(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)propylidene]-2,3-dihydro-1H-indole-5-sulfonamide
CID 11461275
(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-2,3-dihydro-1H-indole-5-sulfonamide
CID 21051556
(3Z)-2-oxo-3-[phenyl(1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indole-5-sulfonamide
CID 23647623
2-[(3E)-2-oxo-5-sulfamoyl-2,3-dihydro-1H-indol-3-ylidene]-2-(1H-pyrrol-2-yl)acetamide
CID 21957724
2-[(3E)-2-oxo-5-sulfamoyl-2,3-dihydro-1H-indol-3-ylidene]-2-(1H-pyrrol-2-yl)acetic acid
CID 21957770
N-ethyl-2-[(3E)-2-oxo-5-sulfamoyl-2,3-dihydro-1H-indol-3-ylidene]-2-(1H-pyrrol-2-yl)acetamide
CID 23647625

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate?
The IUPAC name of ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate (CID 23647624) is ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate.
What is the SMILES notation for ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate?
The canonical SMILES for ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate is CCOC(=O)/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1.
What is the InChIKey of ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate?
The InChIKey is FXRJYHONCQIWHF-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-2-24-16(21)14(12-4-3-7-18-12)13-10-8-9(25(17,22)23)5-6-11(10)19-15(13)20/h3-8,18H,2H2,1H3,(H,19,20)(H2,17,22,23)/b14-13+.
What are the key properties of ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate?
ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate has a molecular weight of 361.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)-2-(1H-pyrrol-2-yl)acetate is sourced from PubChem (CID 23647624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).