4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid

C23H33NO5S — CID 58511989

IUPAC4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid
SMILESC=C1CC2N(CCCCS(=O)(=O)O)c3ccccc3C2(CCCC(=O)O)C(C)(C)C1
InChIInChI=1S/C23H33NO5S/c1-17-15-20-23(22(2,3)16-17,12-8-11-21(25)26)18-9-4-5-10-19(18)24(20)13-6-7-14-30(27,28)29/h4-5,9-10,20H,1,6-8,11-16H2,2-3H3,(H,25,26)(H,27,28,29)
InChIKeyBWIDCEMHHGENNH-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.41
Rot. Bonds9

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

4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid (PubChem CID 58511989) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid.

Molecular Properties

Compound Name4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid
PubChem CID58511989
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Name4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid
SMILESC=C1CC2N(CCCCS(=O)(=O)O)c3ccccc3C2(CCCC(=O)O)C(C)(C)C1
InChIInChI=1S/C23H33NO5S/c1-17-15-20-23(22(2,3)16-17,12-8-11-21(25)26)18-9-4-5-10-19(18)24(20)13-6-7-14-30(27,28)29/h4-5,9-10,20H,1,6-8,11-16H2,2-3H3,(H,25,26)(H,27,28,29)
InChIKeyBWIDCEMHHGENNH-UHFFFAOYSA-N
XLogP4.41
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid?
The IUPAC name of 4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid (CID 58511989) is 4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid.
What is the SMILES notation for 4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid?
The canonical SMILES for 4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid is C=C1CC2N(CCCCS(=O)(=O)O)c3ccccc3C2(CCCC(=O)O)C(C)(C)C1.
What is the InChIKey of 4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid?
The InChIKey is BWIDCEMHHGENNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5S/c1-17-15-20-23(22(2,3)16-17,12-8-11-21(25)26)18-9-4-5-10-19(18)24(20)13-6-7-14-30(27,28)29/h4-5,9-10,20H,1,6-8,11-16H2,2-3H3,(H,25,26)(H,27,28,29).
What are the key properties of 4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid?
4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid has a molecular weight of 435.59 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2-methylidene-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid is sourced from PubChem (CID 58511989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).