(5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one

C21H17NO3 — CID 42628178

IUPAC(5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(c2ccc3cc[nH]c3c2)C[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H17NO3/c23-18-8-16(14-2-1-13-5-6-22-19(13)10-14)7-17(9-18)15-3-4-20-21(11-15)25-12-24-20/h1-6,8,10-11,17,22H,7,9,12H2/t17-/m1/s1
InChIKeyPLHZEEJOEMGVQC-QGZVFWFLSA-N
MW331.37 g/mol
LogP4.43
Rot. Bonds2

About (5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one

(5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one (PubChem CID 42628178) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one
PubChem CID42628178
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(c2ccc3cc[nH]c3c2)C[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H17NO3/c23-18-8-16(14-2-1-13-5-6-22-19(13)10-14)7-17(9-18)15-3-4-20-21(11-15)25-12-24-20/h1-6,8,10-11,17,22H,7,9,12H2/t17-/m1/s1
InChIKeyPLHZEEJOEMGVQC-QGZVFWFLSA-N
XLogP4.43
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one (CID 42628178) is (5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one is O=C1C=C(c2ccc3cc[nH]c3c2)C[C@@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one?
The InChIKey is PLHZEEJOEMGVQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17NO3/c23-18-8-16(14-2-1-13-5-6-22-19(13)10-14)7-17(9-18)15-3-4-20-21(11-15)25-12-24-20/h1-6,8,10-11,17,22H,7,9,12H2/t17-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one?
(5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one has a molecular weight of 331.37 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 42628178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).