4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate

C22H30NO6S- — CID 58511982

IUPAC4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate
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)/p-1
InChIKeyMDPWGZGFRGJPMW-UHFFFAOYSA-M
MW436.55 g/mol
LogP3.08
Rot. Bonds9

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

4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate (PubChem CID 58511982) has the molecular formula C22H30NO6S- and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate
PubChem CID58511982
Molecular FormulaC22H30NO6S-
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate
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)/p-1
InChIKeyMDPWGZGFRGJPMW-UHFFFAOYSA-M
XLogP3.08
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate?
The IUPAC name of 4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate (CID 58511982) is 4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate?
The canonical SMILES for 4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate is CC1(C)CC(=O)CC2N(CCCCS(=O)(=O)[O-])c3ccccc3C21CCCC(=O)O.
What is the InChIKey of 4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate?
The InChIKey is MDPWGZGFRGJPMW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate?
4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate has a molecular weight of 436.55 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4a-(3-carboxypropyl)-4,4-dimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl]butane-1-sulfonate is sourced from PubChem (CID 58511982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).