4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide

C22H23N3O2S — CID 46277470

IUPAC4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)NCc1cccs1
InChIInChI=1S/C22H23N3O2S/c26-21(24-14-17-4-3-13-28-17)7-8-22(27)25-11-9-16(10-12-25)19-15-23-20-6-2-1-5-18(19)20/h1-6,9,13,15,23H,7-8,10-12,14H2,(H,24,26)
InChIKeyAEMBPBCXKYISDU-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.94
Rot. Bonds6

About 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide

4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 46277470) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide
PubChem CID46277470
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)NCc1cccs1
InChIInChI=1S/C22H23N3O2S/c26-21(24-14-17-4-3-13-28-17)7-8-22(27)25-11-9-16(10-12-25)19-15-23-20-6-2-1-5-18(19)20/h1-6,9,13,15,23H,7-8,10-12,14H2,(H,24,26)
InChIKeyAEMBPBCXKYISDU-UHFFFAOYSA-N
XLogP3.94
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
CID 20916512
N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 46277472
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
N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 55678155
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
4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 3981931
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
N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide
CID 42891536
(1-hydroxycyclopentyl)-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 110931231

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide (CID 46277470) is 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide is O=C(CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)NCc1cccs1.
What is the InChIKey of 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is AEMBPBCXKYISDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-21(24-14-17-4-3-13-28-17)7-8-22(27)25-11-9-16(10-12-25)19-15-23-20-6-2-1-5-18(19)20/h1-6,9,13,15,23H,7-8,10-12,14H2,(H,24,26).
What are the key properties of 4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide?
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 393.51 g/mol, XLogP of 3.94, 6 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]-4-oxo-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 46277470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).