1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone

C27H32BrN3O3 — CID 11540985

IUPAC1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(O)COc2ccc(C3CCCc4c3[nH]c3ccc(Br)cc43)cc2)CC1
InChIInChI=1S/C27H32BrN3O3/c1-18(32)31-13-11-30(12-14-31)16-21(33)17-34-22-8-5-19(6-9-22)23-3-2-4-24-25-15-20(28)7-10-26(25)29-27(23)24/h5-10,15,21,23,29,33H,2-4,11-14,16-17H2,1H3
InChIKeyYVVQYEKNUOERDO-UHFFFAOYSA-N
MW526.48 g/mol
LogP4.30
Rot. Bonds6

About 1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone

1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone (PubChem CID 11540985) has the molecular formula C27H32BrN3O3 and a molecular weight of 526.48 g/mol. Its IUPAC name is 1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone
PubChem CID11540985
Molecular FormulaC27H32BrN3O3
Molecular Weight526.48 g/mol
Exact Mass525.16
IUPAC Name1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(O)COc2ccc(C3CCCc4c3[nH]c3ccc(Br)cc43)cc2)CC1
InChIInChI=1S/C27H32BrN3O3/c1-18(32)31-13-11-30(12-14-31)16-21(33)17-34-22-8-5-19(6-9-22)23-3-2-4-24-25-15-20(28)7-10-26(25)29-27(23)24/h5-10,15,21,23,29,33H,2-4,11-14,16-17H2,1H3
InChIKeyYVVQYEKNUOERDO-UHFFFAOYSA-N
XLogP4.30
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone (CID 11540985) is 1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC(O)COc2ccc(C3CCCc4c3[nH]c3ccc(Br)cc43)cc2)CC1.
What is the InChIKey of 1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone?
The InChIKey is YVVQYEKNUOERDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O3/c1-18(32)31-13-11-30(12-14-31)16-21(33)17-34-22-8-5-19(6-9-22)23-3-2-4-24-25-15-20(28)7-10-26(25)29-27(23)24/h5-10,15,21,23,29,33H,2-4,11-14,16-17H2,1H3.
What are the key properties of 1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone?
1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone has a molecular weight of 526.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11540985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).