6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one

C20H21NO — CID 151176970

IUPAC6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one
SMILESCCc1ccc(CCC=Cc2ccc3c(c2)C(=O)CC3)nc1
InChIInChI=1S/C20H21NO/c1-2-15-8-11-18(21-14-15)6-4-3-5-16-7-9-17-10-12-20(22)19(17)13-16/h3,5,7-9,11,13-14H,2,4,6,10,12H2,1H3
InChIKeyNDLVJVKYZACEBY-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.42
Rot. Bonds5

About 6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one

6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one (PubChem CID 151176970) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one
PubChem CID151176970
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one
SMILESCCc1ccc(CCC=Cc2ccc3c(c2)C(=O)CC3)nc1
InChIInChI=1S/C20H21NO/c1-2-15-8-11-18(21-14-15)6-4-3-5-16-7-9-17-10-12-20(22)19(17)13-16/h3,5,7-9,11,13-14H,2,4,6,10,12H2,1H3
InChIKeyNDLVJVKYZACEBY-UHFFFAOYSA-N
XLogP4.42
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one?
The IUPAC name of 6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one (CID 151176970) is 6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one is CCc1ccc(CCC=Cc2ccc3c(c2)C(=O)CC3)nc1.
What is the InChIKey of 6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one?
The InChIKey is NDLVJVKYZACEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-2-15-8-11-18(21-14-15)6-4-3-5-16-7-9-17-10-12-20(22)19(17)13-16/h3,5,7-9,11,13-14H,2,4,6,10,12H2,1H3.
What are the key properties of 6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one?
6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one has a molecular weight of 291.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-ethyl-2-pyridinyl)but-1-enyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 151176970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).