[(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate

C20H18N2O3S — CID 124585086

IUPAC[(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCc3[nH]c4ccc(C#N)cc4c3C2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-2-6-16(7-3-13)26(23,24)25-15-5-9-20-18(11-15)17-10-14(12-21)4-8-19(17)22-20/h2-4,6-8,10,15,22H,5,9,11H2,1H3/t15-/m1/s1
InChIKeyRDDYDEXYWSNICQ-OAHLLOKOSA-N
MW366.44 g/mol
LogP3.61
Rot. Bonds3

About [(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate

[(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate (PubChem CID 124585086) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is [(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate
PubChem CID124585086
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name[(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCc3[nH]c4ccc(C#N)cc4c3C2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-2-6-16(7-3-13)26(23,24)25-15-5-9-20-18(11-15)17-10-14(12-21)4-8-19(17)22-20/h2-4,6-8,10,15,22H,5,9,11H2,1H3/t15-/m1/s1
InChIKeyRDDYDEXYWSNICQ-OAHLLOKOSA-N
XLogP3.61
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate (CID 124585086) is [(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCc3[nH]c4ccc(C#N)cc4c3C2)cc1.
What is the InChIKey of [(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate?
The InChIKey is RDDYDEXYWSNICQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-2-6-16(7-3-13)26(23,24)25-15-5-9-20-18(11-15)17-10-14(12-21)4-8-19(17)22-20/h2-4,6-8,10,15,22H,5,9,11H2,1H3/t15-/m1/s1.
What are the key properties of [(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate?
[(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate has a molecular weight of 366.44 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 124585086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).