6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one

C21H23ClN4OS — CID 135515534

IUPAC6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
SMILES[H]/N=C(/c1ccccc1S)N1CCN(CCc2cc3c(cc2Cl)NC(=O)C3)CC1
InChIInChI=1S/C21H23ClN4OS/c22-17-13-18-15(12-20(27)24-18)11-14(17)5-6-25-7-9-26(10-8-25)21(23)16-3-1-2-4-19(16)28/h1-4,11,13,23,28H,5-10,12H2,(H,24,27)/b23-21-
InChIKeyKXOHAAHVVPKJFA-LNVKXUELSA-N
MW414.96 g/mol
LogP3.31
Rot. Bonds4

About 6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one

6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one (PubChem CID 135515534) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
PubChem CID135515534
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
SMILES[H]/N=C(/c1ccccc1S)N1CCN(CCc2cc3c(cc2Cl)NC(=O)C3)CC1
InChIInChI=1S/C21H23ClN4OS/c22-17-13-18-15(12-20(27)24-18)11-14(17)5-6-25-7-9-26(10-8-25)21(23)16-3-1-2-4-19(16)28/h1-4,11,13,23,28H,5-10,12H2,(H,24,27)/b23-21-
InChIKeyKXOHAAHVVPKJFA-LNVKXUELSA-N
XLogP3.31
TPSA59.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-[2-[4-[2-(trideuterio(113C)methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one
CID 169443573
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
5-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-1,3-dihydroindol-2-one
CID 11176199
6-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-1,3-dihydroindol-2-one
CID 15054208
5-(2-morpholin-4-ylethyl)-1,3-dihydroindol-2-one
CID 10198779
5-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,3-dihydroindol-2-one
CID 14819328
6-chloro-5-(2-chloroacetyl)-1,3-dihydroindol-2-one
CID 3730946

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one (CID 135515534) is 6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one is [H]/N=C(/c1ccccc1S)N1CCN(CCc2cc3c(cc2Cl)NC(=O)C3)CC1.
What is the InChIKey of 6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one?
The InChIKey is KXOHAAHVVPKJFA-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c22-17-13-18-15(12-20(27)24-18)11-14(17)5-6-25-7-9-26(10-8-25)21(23)16-3-1-2-4-19(16)28/h1-4,11,13,23,28H,5-10,12H2,(H,24,27)/b23-21-.
What are the key properties of 6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one?
6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one has a molecular weight of 414.96 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 135515534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).