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

C23H33NO4S — CID 88883474

IUPAC4-[4,4-dimethyl-2-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid
SMILESC=C1CC2N(CCCCS(=O)(=O)O)c3ccccc3C2(CCCC=O)C(C)(C)C1
InChIInChI=1S/C23H33NO4S/c1-18-16-21-23(12-6-8-14-25,22(2,3)17-18)19-10-4-5-11-20(19)24(21)13-7-9-15-29(26,27)28/h4-5,10-11,14,21H,1,6-9,12-13,15-17H2,2-3H3,(H,26,27,28)
InChIKeyGSICQKCSFDQKGG-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.53
Rot. Bonds9

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

4-[4,4-dimethyl-2-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid (PubChem CID 88883474) has the molecular formula C23H33NO4S and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4,4-dimethyl-2-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid
PubChem CID88883474
Molecular FormulaC23H33NO4S
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name4-[4,4-dimethyl-2-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid
SMILESC=C1CC2N(CCCCS(=O)(=O)O)c3ccccc3C2(CCCC=O)C(C)(C)C1
InChIInChI=1S/C23H33NO4S/c1-18-16-21-23(12-6-8-14-25,22(2,3)17-18)19-10-4-5-11-20(19)24(21)13-7-9-15-29(26,27)28/h4-5,10-11,14,21H,1,6-9,12-13,15-17H2,2-3H3,(H,26,27,28)
InChIKeyGSICQKCSFDQKGG-UHFFFAOYSA-N
XLogP4.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[4,4-dimethyl-2-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid (CID 88883474) is 4-[4,4-dimethyl-2-methylidene-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-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[4,4-dimethyl-2-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid is C=C1CC2N(CCCCS(=O)(=O)O)c3ccccc3C2(CCCC=O)C(C)(C)C1.
What is the InChIKey of 4-[4,4-dimethyl-2-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid?
The InChIKey is GSICQKCSFDQKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4S/c1-18-16-21-23(12-6-8-14-25,22(2,3)17-18)19-10-4-5-11-20(19)24(21)13-7-9-15-29(26,27)28/h4-5,10-11,14,21H,1,6-9,12-13,15-17H2,2-3H3,(H,26,27,28).
What are the key properties of 4-[4,4-dimethyl-2-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid?
4-[4,4-dimethyl-2-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid has a molecular weight of 419.59 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2-methylidene-4a-(4-oxobutyl)-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonic acid is sourced from PubChem (CID 88883474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).