2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C22H27NO4S — CID 54166570

IUPAC2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(C(C1=CCCC3Nc4ccccc4C13)S(=O)(=O)O)C(=O)C2
InChIInChI=1S/C22H27NO4S/c1-21(2)13-10-11-22(21,18(24)12-13)20(28(25,26)27)15-7-5-9-17-19(15)14-6-3-4-8-16(14)23-17/h3-4,6-8,13,17,19-20,23H,5,9-12H2,1-2H3,(H,25,26,27)
InChIKeyOSAZLSQUAJKCKR-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.94
Rot. Bonds3

About 2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 54166570) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Name2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID54166570
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(C(C1=CCCC3Nc4ccccc4C13)S(=O)(=O)O)C(=O)C2
InChIInChI=1S/C22H27NO4S/c1-21(2)13-10-11-22(21,18(24)12-13)20(28(25,26)27)15-7-5-9-17-19(15)14-6-3-4-8-16(14)23-17/h3-4,6-8,13,17,19-20,23H,5,9-12H2,1-2H3,(H,25,26,27)
InChIKeyOSAZLSQUAJKCKR-UHFFFAOYSA-N
XLogP3.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of 2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 54166570) is 2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for 2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for 2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC1(C)C2CCC1(C(C1=CCCC3Nc4ccccc4C13)S(=O)(=O)O)C(=O)C2.
What is the InChIKey of 2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is OSAZLSQUAJKCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-21(2)13-10-11-22(21,18(24)12-13)20(28(25,26)27)15-7-5-9-17-19(15)14-6-3-4-8-16(14)23-17/h3-4,6-8,13,17,19-20,23H,5,9-12H2,1-2H3,(H,25,26,27).
What are the key properties of 2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 401.53 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a,9,9a-tetrahydro-1H-carbazol-4-yl-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 54166570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).