5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid

C17H14N2O6S — CID 11516305

IUPAC5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(/C=C2\C(=O)Nc3ccc4c(c32)CCOS4(=O)=O)[nH]1
InChIInChI=1S/C17H14N2O6S/c1-8-6-10(17(21)22)13(18-8)7-11-15-9-4-5-25-26(23,24)14(9)3-2-12(15)19-16(11)20/h2-3,6-7,18H,4-5H2,1H3,(H,19,20)(H,21,22)/b11-7-
InChIKeyXSNQNFDIJCKUTJ-XFFZJAGNSA-N
MW374.37 g/mol
LogP1.78
Rot. Bonds2

About 5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid

5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 11516305) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is 5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID11516305
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(/C=C2\C(=O)Nc3ccc4c(c32)CCOS4(=O)=O)[nH]1
InChIInChI=1S/C17H14N2O6S/c1-8-6-10(17(21)22)13(18-8)7-11-15-9-4-5-25-26(23,24)14(9)3-2-12(15)19-16(11)20/h2-3,6-7,18H,4-5H2,1H3,(H,19,20)(H,21,22)/b11-7-
InChIKeyXSNQNFDIJCKUTJ-XFFZJAGNSA-N
XLogP1.78
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 11646754
4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide
CID 11547574
ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 143139200
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622
(3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59989639
4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637552
(3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 143515088
2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 59069548
(3Z)-4-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 11482682
(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid
CID 23301510
(3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 10226359
4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 91456866

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid (CID 11516305) is 5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(/C=C2\C(=O)Nc3ccc4c(c32)CCOS4(=O)=O)[nH]1.
What is the InChIKey of 5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is XSNQNFDIJCKUTJ-XFFZJAGNSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-8-6-10(17(21)22)13(18-8)7-11-15-9-4-5-25-26(23,24)14(9)3-2-12(15)19-16(11)20/h2-3,6-7,18H,4-5H2,1H3,(H,19,20)(H,21,22)/b11-7-.
What are the key properties of 5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid?
5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 374.37 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 11516305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).