3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid

C16H16BrNO4 — CID 66604417

IUPAC3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
SMILESCCOC(=O)C1CCc2[nH]c3c(C(=O)O)cc(Br)cc3c2C1
InChIInChI=1S/C16H16BrNO4/c1-2-22-16(21)8-3-4-13-10(5-8)11-6-9(17)7-12(15(19)20)14(11)18-13/h6-8,18H,2-5H2,1H3,(H,19,20)
InChIKeyPHZKWTFMQOLJEK-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.30
Rot. Bonds3

About 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid

3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid (PubChem CID 66604417) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
PubChem CID66604417
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
SMILESCCOC(=O)C1CCc2[nH]c3c(C(=O)O)cc(Br)cc3c2C1
InChIInChI=1S/C16H16BrNO4/c1-2-22-16(21)8-3-4-13-10(5-8)11-6-9(17)7-12(15(19)20)14(11)18-13/h6-8,18H,2-5H2,1H3,(H,19,20)
InChIKeyPHZKWTFMQOLJEK-UHFFFAOYSA-N
XLogP3.30
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
The IUPAC name of 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid (CID 66604417) is 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid.
What is the SMILES notation for 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
The canonical SMILES for 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid is CCOC(=O)C1CCc2[nH]c3c(C(=O)O)cc(Br)cc3c2C1.
What is the InChIKey of 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
The InChIKey is PHZKWTFMQOLJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-2-22-16(21)8-3-4-13-10(5-8)11-6-9(17)7-12(15(19)20)14(11)18-13/h6-8,18H,2-5H2,1H3,(H,19,20).
What are the key properties of 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid has a molecular weight of 366.21 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid is sourced from PubChem (CID 66604417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).