1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid

C13H11NO3S — CID 6913862

IUPAC1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)O)ccc1c23
InChIInChI=1S/C13H11NO3S/c1-2-14-10-6-7-11(18(16)17)8-4-3-5-9(12(8)10)13(14)15/h3-7H,2H2,1H3,(H,16,17)
InChIKeyCASPXNRXJJVFEA-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.40
Rot. Bonds2

About 1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid

1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid (PubChem CID 6913862) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid.

Molecular Properties

Compound Name1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid
PubChem CID6913862
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)O)ccc1c23
InChIInChI=1S/C13H11NO3S/c1-2-14-10-6-7-11(18(16)17)8-4-3-5-9(12(8)10)13(14)15/h3-7H,2H2,1H3,(H,16,17)
InChIKeyCASPXNRXJJVFEA-UHFFFAOYSA-N
XLogP2.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid
CID 165455381
1-ethyl-N-[(2-fluorophenyl)methyl]-2-oxobenzo[cd]indole-6-sulfinamide
CID 144874579
6-tert-butyl-1-ethylbenzo[cd]indol-2-one
CID 71263524
1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid
CID 141391194
5-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]thiophene-2-carboxylic acid
CID 141391200
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)pentanamide
CID 3238683
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-methylbenzamide
CID 3998958
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzenesulfonamide
CID 6611008
1-ethyl-6-piperidin-1-ylsulfonylbenzo[cd]indol-2-one
CID 781532
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)cyclohexanesulfonamide
CID 127033770
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)pyridine-4-carboxamide
CID 681581
2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione
CID 86085890

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid?
The IUPAC name of 1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid (CID 6913862) is 1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid.
What is the SMILES notation for 1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid?
The canonical SMILES for 1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid is CCN1C(=O)c2cccc3c(S(=O)O)ccc1c23.
What is the InChIKey of 1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid?
The InChIKey is CASPXNRXJJVFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-2-14-10-6-7-11(18(16)17)8-4-3-5-9(12(8)10)13(14)15/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid?
1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid has a molecular weight of 261.30 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid is sourced from PubChem (CID 6913862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).