N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide

C22H25N3O3S2 — CID 42891536

IUPACN-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide
SMILESCC(C)C(NS(=O)(=O)c1cccs1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H25N3O3S2/c1-15(2)21(24-30(27,28)20-8-5-13-29-20)22(26)25-11-9-16(10-12-25)18-14-23-19-7-4-3-6-17(18)19/h3-9,13-15,21,23-24H,10-12H2,1-2H3
InChIKeyFXBQDDRMOALLID-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.85
Rot. Bonds6

About N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide

N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide (PubChem CID 42891536) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide
PubChem CID42891536
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide
SMILESCC(C)C(NS(=O)(=O)c1cccs1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H25N3O3S2/c1-15(2)21(24-30(27,28)20-8-5-13-29-20)22(26)25-11-9-16(10-12-25)18-14-23-19-7-4-3-6-17(18)19/h3-9,13-15,21,23-24H,10-12H2,1-2H3
InChIKeyFXBQDDRMOALLID-UHFFFAOYSA-N
XLogP3.85
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide with MolForge

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Related Compounds

N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 55678155
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 46277470
(2S)-2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-propylpropanamide
CID 39998320
1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide
CID 41499804
1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086670
1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
CID 51122464
(1-hydroxycyclopentyl)-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 110931231
6-fluoro-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 56809095
3-[1-(5-ethylthiophen-2-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086693
N-[1-(1H-indol-3-yl)propan-2-yl]thiophene-2-sulfonamide
CID 3777897
1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 113087076
(4R)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]imidazolidin-2-one
CID 97083905

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 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) is N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide is CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide?
The InChIKey is FXBQDDRMOALLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-15(2)21(24-30(27,28)20-8-5-13-29-20)22(26)25-11-9-16(10-12-25)18-14-23-19-7-4-3-6-17(18)19/h3-9,13-15,21,23-24H,10-12H2,1-2H3.
What are the key properties of N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide?
N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide has a molecular weight of 443.59 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 42891536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).