4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide

C25H27N3O3 — CID 20916512

IUPAC4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCOc1ccccc1CNC(=O)CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H27N3O3/c1-31-23-9-5-2-6-19(23)16-27-24(29)10-11-25(30)28-14-12-18(13-15-28)21-17-26-22-8-4-3-7-20(21)22/h2-9,12,17,26H,10-11,13-16H2,1H3,(H,27,29)
InChIKeyIIYPXOVIQOSOLH-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.89
Rot. Bonds7

About 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide

4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide (PubChem CID 20916512) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
PubChem CID20916512
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCOc1ccccc1CNC(=O)CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H27N3O3/c1-31-23-9-5-2-6-19(23)16-27-24(29)10-11-25(30)28-14-12-18(13-15-28)21-17-26-22-8-4-3-7-20(21)22/h2-9,12,17,26H,10-11,13-16H2,1H3,(H,27,29)
InChIKeyIIYPXOVIQOSOLH-UHFFFAOYSA-N
XLogP3.89
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 46277472
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide
CID 20916520
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 46277470
N-[(2-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44634277
N-cyclopentyl-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 20916507
N-cycloheptyl-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 20916506
1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086670
1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione
CID 46699859
2-[5-(1H-indol-3-yl)tetrazol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1454693
1-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086905
3-(1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 2524334
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 167898000

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide (CID 20916512) is 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide is COc1ccccc1CNC(=O)CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide?
The InChIKey is IIYPXOVIQOSOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-31-23-9-5-2-6-19(23)16-27-24(29)10-11-25(30)28-14-12-18(13-15-28)21-17-26-22-8-4-3-7-20(21)22/h2-9,12,17,26H,10-11,13-16H2,1H3,(H,27,29).
What are the key properties of 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide?
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 417.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 20916512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).