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

C25H27N3O2S — CID 20916520

IUPAC4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide
SMILESCSc1ccc(CNC(=O)CCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C25H27N3O2S/c1-31-20-8-6-18(7-9-20)16-27-24(29)10-11-25(30)28-14-12-19(13-15-28)22-17-26-23-5-3-2-4-21(22)23/h2-9,12,17,26H,10-11,13-16H2,1H3,(H,27,29)
InChIKeyDGRVQPDBBNNVNJ-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.60
Rot. Bonds7

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

4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide (PubChem CID 20916520) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide
PubChem CID20916520
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide
SMILESCSc1ccc(CNC(=O)CCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C25H27N3O2S/c1-31-20-8-6-18(7-9-20)16-27-24(29)10-11-25(30)28-14-12-19(13-15-28)22-17-26-23-5-3-2-4-21(22)23/h2-9,12,17,26H,10-11,13-16H2,1H3,(H,27,29)
InChIKeyDGRVQPDBBNNVNJ-UHFFFAOYSA-N
XLogP4.60
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.60
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-[(2-methoxyphenyl)methyl]-4-oxobutanamide
CID 20916512
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 46277470
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-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione
CID 46699859
1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086670
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
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-phenylbutan-1-one
CID 60516306
N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 55678155
(1-hydroxycyclopentyl)-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 110931231
3-(1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 2524334

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide (CID 20916520) is 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide is CSc1ccc(CNC(=O)CCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide?
The InChIKey is DGRVQPDBBNNVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-31-20-8-6-18(7-9-20)16-27-24(29)10-11-25(30)28-14-12-19(13-15-28)22-17-26-23-5-3-2-4-21(22)23/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-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide?
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide has a molecular weight of 433.58 g/mol, XLogP of 4.60, 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-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 20916520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).