4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid

C22H31NO5S — CID 88883473

IUPAC4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid
SMILESCC1(C)CC(=O)CC2N(CCCCS(=O)(=O)O)c3ccccc3C21CCCC=O
InChIInChI=1S/C22H31NO5S/c1-21(2)16-17(25)15-20-22(21,11-5-7-13-24)18-9-3-4-10-19(18)23(20)12-6-8-14-29(26,27)28/h3-4,9-10,13,20H,5-8,11-12,14-16H2,1-2H3,(H,26,27,28)
InChIKeyRVZQVOLCNTXOCY-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.54
Rot. Bonds9

About 4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid

4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid (PubChem CID 88883473) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid
PubChem CID88883473
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Name4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid
SMILESCC1(C)CC(=O)CC2N(CCCCS(=O)(=O)O)c3ccccc3C21CCCC=O
InChIInChI=1S/C22H31NO5S/c1-21(2)16-17(25)15-20-22(21,11-5-7-13-24)18-9-3-4-10-19(18)23(20)12-6-8-14-29(26,27)28/h3-4,9-10,13,20H,5-8,11-12,14-16H2,1-2H3,(H,26,27,28)
InChIKeyRVZQVOLCNTXOCY-UHFFFAOYSA-N
XLogP3.54
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid (CID 88883473) is 4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid is CC1(C)CC(=O)CC2N(CCCCS(=O)(=O)O)c3ccccc3C21CCCC=O.
What is the InChIKey of 4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid?
The InChIKey is RVZQVOLCNTXOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-21(2)16-17(25)15-20-22(21,11-5-7-13-24)18-9-3-4-10-19(18)23(20)12-6-8-14-29(26,27)28/h3-4,9-10,13,20H,5-8,11-12,14-16H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid?
4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid has a molecular weight of 421.56 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2-oxo-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid is sourced from PubChem (CID 88883473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).