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

C22H31NO6S — CID 58511983

IUPAC4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid
SMILESCC1(C)CC(=O)CC2N(CCCCS(=O)(=O)O)c3ccccc3C21CCCC(=O)O
InChIInChI=1S/C22H31NO6S/c1-21(2)15-16(24)14-19-22(21,11-7-10-20(25)26)17-8-3-4-9-18(17)23(19)12-5-6-13-30(27,28)29/h3-4,8-9,19H,5-7,10-15H2,1-2H3,(H,25,26)(H,27,28,29)
InChIKeyMDPWGZGFRGJPMW-UHFFFAOYSA-N
MW437.56 g/mol
LogP3.42
Rot. Bonds9

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

4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid (PubChem CID 58511983) has the molecular formula C22H31NO6S and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid.

Molecular Properties

Compound Name4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid
PubChem CID58511983
Molecular FormulaC22H31NO6S
Molecular Weight437.56 g/mol
Exact Mass437.19
IUPAC Name4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid
SMILESCC1(C)CC(=O)CC2N(CCCCS(=O)(=O)O)c3ccccc3C21CCCC(=O)O
InChIInChI=1S/C22H31NO6S/c1-21(2)15-16(24)14-19-22(21,11-7-10-20(25)26)17-8-3-4-9-18(17)23(19)12-5-6-13-30(27,28)29/h3-4,8-9,19H,5-7,10-15H2,1-2H3,(H,25,26)(H,27,28,29)
InChIKeyMDPWGZGFRGJPMW-UHFFFAOYSA-N
XLogP3.42
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid?
The IUPAC name of 4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid (CID 58511983) is 4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid.
What is the SMILES notation for 4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid?
The canonical SMILES for 4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid is CC1(C)CC(=O)CC2N(CCCCS(=O)(=O)O)c3ccccc3C21CCCC(=O)O.
What is the InChIKey of 4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid?
The InChIKey is MDPWGZGFRGJPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6S/c1-21(2)15-16(24)14-19-22(21,11-7-10-20(25)26)17-8-3-4-9-18(17)23(19)12-5-6-13-30(27,28)29/h3-4,8-9,19H,5-7,10-15H2,1-2H3,(H,25,26)(H,27,28,29).
What are the key properties of 4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid?
4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid has a molecular weight of 437.56 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2-oxo-9-(4-sulfobutyl)-3,9a-dihydro-1H-carbazol-4a-yl]butanoic acid is sourced from PubChem (CID 58511983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).