3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid

C21H27NO4S — CID 54357755

IUPAC3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid
SMILESCCC(CC)(OC(=O)CC(=O)O)C1CCc2c([nH]c3ccc(SC)cc23)C1
InChIInChI=1S/C21H27NO4S/c1-4-21(5-2,26-20(25)12-19(23)24)13-6-8-15-16-11-14(27-3)7-9-17(16)22-18(15)10-13/h7,9,11,13,22H,4-6,8,10,12H2,1-3H3,(H,23,24)
InChIKeyUKHWWSPSWKTCBG-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.57
Rot. Bonds7

About 3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid

3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid (PubChem CID 54357755) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid
PubChem CID54357755
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid
SMILESCCC(CC)(OC(=O)CC(=O)O)C1CCc2c([nH]c3ccc(SC)cc23)C1
InChIInChI=1S/C21H27NO4S/c1-4-21(5-2,26-20(25)12-19(23)24)13-6-8-15-16-11-14(27-3)7-9-17(16)22-18(15)10-13/h7,9,11,13,22H,4-6,8,10,12H2,1-3H3,(H,23,24)
InChIKeyUKHWWSPSWKTCBG-UHFFFAOYSA-N
XLogP4.57
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid (CID 54357755) is 3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid is CCC(CC)(OC(=O)CC(=O)O)C1CCc2c([nH]c3ccc(SC)cc23)C1.
What is the InChIKey of 3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid?
The InChIKey is UKHWWSPSWKTCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-21(5-2,26-20(25)12-19(23)24)13-6-8-15-16-11-14(27-3)7-9-17(16)22-18(15)10-13/h7,9,11,13,22H,4-6,8,10,12H2,1-3H3,(H,23,24).
What are the key properties of 3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid?
3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid has a molecular weight of 389.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid is sourced from PubChem (CID 54357755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).