N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide

C17H24N4OS — CID 111810992

IUPACN'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CCCC(=O)N1CCc2ccccc21)N1CCSCC1
InChIInChI=1S/C17H24N4OS/c18-17(20-10-12-23-13-11-20)19-8-3-6-16(22)21-9-7-14-4-1-2-5-15(14)21/h1-2,4-5H,3,6-13H2,(H2,18,19)
InChIKeyQLRIYFZFTDBTFQ-UHFFFAOYSA-N
MW332.47 g/mol
LogP1.72
Rot. Bonds4

About N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide

N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide (PubChem CID 111810992) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide
PubChem CID111810992
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC NameN'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CCCC(=O)N1CCc2ccccc21)N1CCSCC1
InChIInChI=1S/C17H24N4OS/c18-17(20-10-12-23-13-11-20)19-8-3-6-16(22)21-9-7-14-4-1-2-5-15(14)21/h1-2,4-5H,3,6-13H2,(H2,18,19)
InChIKeyQLRIYFZFTDBTFQ-UHFFFAOYSA-N
XLogP1.72
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]thiomorpholine-4-carboximidamide
CID 111097813
N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111811028
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine
CID 111811004
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 111117837
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111811001
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide
CID 86778447
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121329
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111810993
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
CID 110930545

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide (CID 111810992) is N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide is N/C(=N\CCCC(=O)N1CCc2ccccc21)N1CCSCC1.
What is the InChIKey of N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide?
The InChIKey is QLRIYFZFTDBTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c18-17(20-10-12-23-13-11-20)19-8-3-6-16(22)21-9-7-14-4-1-2-5-15(14)21/h1-2,4-5H,3,6-13H2,(H2,18,19).
What are the key properties of N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide?
N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide has a molecular weight of 332.47 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111810992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).