(3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H27N3O2S — CID 67866479

IUPAC(3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNC(CCCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)CSc1c[nH]c2ccccc12
InChIInChI=1S/C22H27N3O2S/c23-15(14-28-20-13-24-19-11-4-3-10-18(19)20)7-5-6-12-25-21(26)16-8-1-2-9-17(16)22(25)27/h1-4,10-11,13,15-17,24H,5-9,12,14,23H2/t15?,16-,17+
InChIKeyVHDJWOMYBRVJOY-ALOPSCKCSA-N
MW397.54 g/mol
LogP3.71
Rot. Bonds8

About (3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67866479) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID67866479
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNC(CCCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)CSc1c[nH]c2ccccc12
InChIInChI=1S/C22H27N3O2S/c23-15(14-28-20-13-24-19-11-4-3-10-18(19)20)7-5-6-12-25-21(26)16-8-1-2-9-17(16)22(25)27/h1-4,10-11,13,15-17,24H,5-9,12,14,23H2/t15?,16-,17+
InChIKeyVHDJWOMYBRVJOY-ALOPSCKCSA-N
XLogP3.71
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6545921
2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione
CID 19751718
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928077
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398
2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3160835
methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6597897
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
CID 7120553
(3aR,7aS)-2-(5-methoxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98350564
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351083
(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916068
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 2511881
(3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51983943

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 67866479) is (3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is NC(CCCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)CSc1c[nH]c2ccccc12.
What is the InChIKey of (3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VHDJWOMYBRVJOY-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H27N3O2S/c23-15(14-28-20-13-24-19-11-4-3-10-18(19)20)7-5-6-12-25-21(26)16-8-1-2-9-17(16)22(25)27/h1-4,10-11,13,15-17,24H,5-9,12,14,23H2/t15?,16-,17+.
What are the key properties of (3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 397.54 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67866479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).