(E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one

C21H21NO — CID 102259395

IUPAC(E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one
SMILESCc1c(CCC/C=C/C(=O)c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H21NO/c1-16-18-12-8-9-14-20(18)22-19(16)13-6-3-7-15-21(23)17-10-4-2-5-11-17/h2,4-5,7-12,14-15,22H,3,6,13H2,1H3/b15-7+
InChIKeyCFOGCUBYJXYVMJ-VIZOYTHASA-N
MW303.41 g/mol
LogP5.24
Rot. Bonds6

About (E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one

(E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one (PubChem CID 102259395) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is (E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one.

Molecular Properties

Compound Name(E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one
PubChem CID102259395
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name(E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one
SMILESCc1c(CCC/C=C/C(=O)c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H21NO/c1-16-18-12-8-9-14-20(18)22-19(16)13-6-3-7-15-21(23)17-10-4-2-5-11-17/h2,4-5,7-12,14-15,22H,3,6,13H2,1H3/b15-7+
InChIKeyCFOGCUBYJXYVMJ-VIZOYTHASA-N
XLogP5.24
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one?
The IUPAC name of (E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one (CID 102259395) is (E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one.
What is the SMILES notation for (E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one?
The canonical SMILES for (E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one is Cc1c(CCC/C=C/C(=O)c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one?
The InChIKey is CFOGCUBYJXYVMJ-VIZOYTHASA-N. The full InChI is InChI=1S/C21H21NO/c1-16-18-12-8-9-14-20(18)22-19(16)13-6-3-7-15-21(23)17-10-4-2-5-11-17/h2,4-5,7-12,14-15,22H,3,6,13H2,1H3/b15-7+.
What are the key properties of (E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one?
(E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one has a molecular weight of 303.41 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one is sourced from PubChem (CID 102259395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).