(E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one

C21H24N2O2 — CID 94806835

IUPAC(E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one
SMILESCOc1ccc2[nH]cc(C3=CCN(C(=O)/C=C(\C)C4CC4)CC3)c2c1
InChIInChI=1S/C21H24N2O2/c1-14(15-3-4-15)11-21(24)23-9-7-16(8-10-23)19-13-22-20-6-5-17(25-2)12-18(19)20/h5-7,11-13,15,22H,3-4,8-10H2,1-2H3/b14-11+
InChIKeyQATSMHNLKZNJHR-SDNWHVSQSA-N
MW336.44 g/mol
LogP4.15
Rot. Bonds4

About (E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one

(E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one (PubChem CID 94806835) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one
PubChem CID94806835
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one
SMILESCOc1ccc2[nH]cc(C3=CCN(C(=O)/C=C(\C)C4CC4)CC3)c2c1
InChIInChI=1S/C21H24N2O2/c1-14(15-3-4-15)11-21(24)23-9-7-16(8-10-23)19-13-22-20-6-5-17(25-2)12-18(19)20/h5-7,11-13,15,22H,3-4,8-10H2,1-2H3/b14-11+
InChIKeyQATSMHNLKZNJHR-SDNWHVSQSA-N
XLogP4.15
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.15
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

cyclopropyl-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39545624
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(2-methylphenyl)methanone
CID 39545583
[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39544558
[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39544557
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 99807657
1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
CID 51122464
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone
CID 94664708
4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
CID 133456437
5-methoxy-3-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71939904
4-(5-amino-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 66958274
(3S)-3-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 97220885
2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55838692

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one (CID 94806835) is (E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one is COc1ccc2[nH]cc(C3=CCN(C(=O)/C=C(\C)C4CC4)CC3)c2c1.
What is the InChIKey of (E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?
The InChIKey is QATSMHNLKZNJHR-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14(15-3-4-15)11-21(24)23-9-7-16(8-10-23)19-13-22-20-6-5-17(25-2)12-18(19)20/h5-7,11-13,15,22H,3-4,8-10H2,1-2H3/b14-11+.
What are the key properties of (E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one?
(E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one has a molecular weight of 336.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one is sourced from PubChem (CID 94806835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).