(1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate

C18H13NO4S — CID 15032223

IUPAC(1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c3n(c4ccccc24)C(=O)C=C3)cc1
InChIInChI=1S/C18H13NO4S/c1-12-6-8-13(9-7-12)24(21,22)23-18-14-4-2-3-5-15(14)19-16(18)10-11-17(19)20/h2-11H,1H3
InChIKeyHADKNTYVBQEJPJ-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.38
Rot. Bonds3

About (1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate

(1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate (PubChem CID 15032223) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is (1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate
PubChem CID15032223
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name(1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c3n(c4ccccc24)C(=O)C=C3)cc1
InChIInChI=1S/C18H13NO4S/c1-12-6-8-13(9-7-12)24(21,22)23-18-14-4-2-3-5-15(14)19-16(18)10-11-17(19)20/h2-11H,1H3
InChIKeyHADKNTYVBQEJPJ-UHFFFAOYSA-N
XLogP3.38
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
CID 101435857
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
(2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate
CID 156677149
(1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2786027
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
(5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate
CID 2786680
CID 172832432
CID 172832432
(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 88619400
9-methyl-10-(4-methylphenyl)sulfonylanthracene
CID 163541913
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134

Frequently Asked Questions

What is the IUPAC name of (1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate (CID 15032223) is (1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c3n(c4ccccc24)C(=O)C=C3)cc1.
What is the InChIKey of (1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate?
The InChIKey is HADKNTYVBQEJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S/c1-12-6-8-13(9-7-12)24(21,22)23-18-14-4-2-3-5-15(14)19-16(18)10-11-17(19)20/h2-11H,1H3.
What are the key properties of (1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate?
(1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate has a molecular weight of 339.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 15032223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).