2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione

C22H22ClN3O2S — CID 19751718

IUPAC2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione
SMILESNC(CCCCN1C(=O)c2ccccc2C1=O)CSc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C22H22ClN3O2S/c23-14-8-9-19-18(11-14)20(12-25-19)29-13-15(24)5-3-4-10-26-21(27)16-6-1-2-7-17(16)22(26)28/h1-2,6-9,11-12,15,25H,3-5,10,13,24H2
InChIKeyMHYQKETZRXUKAV-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.71
Rot. Bonds8

About 2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione

2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione (PubChem CID 19751718) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione
PubChem CID19751718
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione
SMILESNC(CCCCN1C(=O)c2ccccc2C1=O)CSc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C22H22ClN3O2S/c23-14-8-9-19-18(11-14)20(12-25-19)29-13-15(24)5-3-4-10-26-21(27)16-6-1-2-7-17(16)22(26)28/h1-2,6-9,11-12,15,25H,3-5,10,13,24H2
InChIKeyMHYQKETZRXUKAV-UHFFFAOYSA-N
XLogP4.71
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione (CID 19751718) is 2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione is NC(CCCCN1C(=O)c2ccccc2C1=O)CSc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione?
The InChIKey is MHYQKETZRXUKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c23-14-8-9-19-18(11-14)20(12-25-19)29-13-15(24)5-3-4-10-26-21(27)16-6-1-2-7-17(16)22(26)28/h1-2,6-9,11-12,15,25H,3-5,10,13,24H2.
What are the key properties of 2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione?
2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione has a molecular weight of 427.96 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 19751718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).