(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate

C21H21NO2 — CID 67866847

IUPAC(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate
SMILESCC(=O)OC1CCCc2c1n(Cc1ccccc1)c1ccccc21
InChIInChI=1S/C21H21NO2/c1-15(23)24-20-13-7-11-18-17-10-5-6-12-19(17)22(21(18)20)14-16-8-3-2-4-9-16/h2-6,8-10,12,20H,7,11,13-14H2,1H3
InChIKeyZFXGOHVJKTVUIW-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.63
Rot. Bonds3

About (9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate

(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate (PubChem CID 67866847) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate.

Molecular Properties

Compound Name(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate
PubChem CID67866847
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate
SMILESCC(=O)OC1CCCc2c1n(Cc1ccccc1)c1ccccc21
InChIInChI=1S/C21H21NO2/c1-15(23)24-20-13-7-11-18-17-10-5-6-12-19(17)22(21(18)20)14-16-8-3-2-4-9-16/h2-6,8-10,12,20H,7,11,13-14H2,1H3
InChIKeyZFXGOHVJKTVUIW-UHFFFAOYSA-N
XLogP4.63
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate?
The IUPAC name of (9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate (CID 67866847) is (9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate.
What is the SMILES notation for (9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate?
The canonical SMILES for (9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate is CC(=O)OC1CCCc2c1n(Cc1ccccc1)c1ccccc21.
What is the InChIKey of (9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate?
The InChIKey is ZFXGOHVJKTVUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-15(23)24-20-13-7-11-18-17-10-5-6-12-19(17)22(21(18)20)14-16-8-3-2-4-9-16/h2-6,8-10,12,20H,7,11,13-14H2,1H3.
What are the key properties of (9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate?
(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate has a molecular weight of 319.40 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate is sourced from PubChem (CID 67866847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).