(3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one

C18H22N2O — CID 110539390

IUPAC(3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2c(C)[nH]c3ccccc23)C1
InChIInChI=1S/C18H22N2O/c1-3-9-20-10-8-18(21)14(12-20)11-16-13(2)19-17-7-5-4-6-15(16)17/h4-7,11,19H,3,8-10,12H2,1-2H3/b14-11+
InChIKeyWXFLHRWSOJKNJF-SDNWHVSQSA-N
MW282.39 g/mol
LogP3.54
Rot. Bonds3

About (3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one

(3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one (PubChem CID 110539390) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is (3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one
PubChem CID110539390
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name(3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2c(C)[nH]c3ccccc23)C1
InChIInChI=1S/C18H22N2O/c1-3-9-20-10-8-18(21)14(12-20)11-16-13(2)19-17-7-5-4-6-15(16)17/h4-7,11,19H,3,8-10,12H2,1-2H3/b14-11+
InChIKeyWXFLHRWSOJKNJF-SDNWHVSQSA-N
XLogP3.54
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538213
(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110539420
(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one
CID 110540554
(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one
CID 110539265
3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one
CID 3112975
(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 110538571
(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110536626
2-methyl-3-propyl-1H-quinolin-4-one
CID 826058
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361
6-[(2-methyl-1H-indol-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861323
butane;2,3-dimethyl-1H-indole
CID 143059445
3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 3125241

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one (CID 110539390) is (3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one is CCCN1CCC(=O)/C(=C/c2c(C)[nH]c3ccccc23)C1.
What is the InChIKey of (3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is WXFLHRWSOJKNJF-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H22N2O/c1-3-9-20-10-8-18(21)14(12-20)11-16-13(2)19-17-7-5-4-6-15(16)17/h4-7,11,19H,3,8-10,12H2,1-2H3/b14-11+.
What are the key properties of (3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one?
(3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 282.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 110539390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).