6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one

C22H25ClN4OS — CID 169443573

IUPAC6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
SMILES[H]/N=C(/c1ccccc1S[13C]([2H])([2H])[2H])N1CCN(CCc2cc3c(cc2Cl)NC(=O)C3)CC1
InChIInChI=1S/C22H25ClN4OS/c1-29-20-5-3-2-4-17(20)22(24)27-10-8-26(9-11-27)7-6-15-12-16-13-21(28)25-19(16)14-18(15)23/h2-5,12,14,24H,6-11,13H2,1H3,(H,25,28)/b24-22-/i1+1D3
InChIKeyNHUDBVVEHOSVCD-HLHXNAKLSA-N
MW433.00 g/mol
LogP3.74
Rot. Bonds6

About 6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one

6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one (PubChem CID 169443573) has the molecular formula C22H25ClN4OS and a molecular weight of 433.00 g/mol. Its IUPAC name is 6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
PubChem CID169443573
Molecular FormulaC22H25ClN4OS
Molecular Weight433.00 g/mol
Exact Mass432.17
IUPAC Name6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
SMILES[H]/N=C(/c1ccccc1S[13C]([2H])([2H])[2H])N1CCN(CCc2cc3c(cc2Cl)NC(=O)C3)CC1
InChIInChI=1S/C22H25ClN4OS/c1-29-20-5-3-2-4-17(20)22(24)27-10-8-26(9-11-27)7-6-15-12-16-13-21(28)25-19(16)14-18(15)23/h2-5,12,14,24H,6-11,13H2,1H3,(H,25,28)/b24-22-/i1+1D3
InChIKeyNHUDBVVEHOSVCD-HLHXNAKLSA-N
XLogP3.74
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
CID 135515534
6-chloro-5-[2-[4-(3H-indazol-3-yl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one;hydrochloride
CID 139642014
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one;3-piperazin-1-yl-1,2-benzothiazole
CID 11366451
5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
CID 163426988
5-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
CID 59459708
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-hydroxy-1,3-dihydroindol-2-one
CID 142020342
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;1,2-benzoxazol-3-ylmethanesulfonamide
CID 11962118
1-[4-[2-(2-chloro-4-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 136537667
(1R,7S)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol
CID 123173384
(1S,7R)-4-[[2-[[4-(2-methylsulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 118148157
5-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,3-dihydroindol-2-one
CID 14819328
5-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-1,3-dihydroindol-2-one
CID 11176199

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one (CID 169443573) is 6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one is [H]/N=C(/c1ccccc1S[13C]([2H])([2H])[2H])N1CCN(CCc2cc3c(cc2Cl)NC(=O)C3)CC1.
What is the InChIKey of 6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one?
The InChIKey is NHUDBVVEHOSVCD-HLHXNAKLSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-29-20-5-3-2-4-17(20)22(24)27-10-8-26(9-11-27)7-6-15-12-16-13-21(28)25-19(16)14-18(15)23/h2-5,12,14,24H,6-11,13H2,1H3,(H,25,28)/b24-22-/i1+1D3.
What are the key properties of 6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one?
6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one has a molecular weight of 433.00 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 169443573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).