4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide

C29H22BrN5O4 — CID 127051633

IUPAC4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(CC(O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Br)cc1
InChIInChI=1S/C29H22BrN5O4/c30-18-11-9-17(10-12-18)28(38)31-13-19-14-34(33-32-19)15-20(36)16-35-26-22-6-2-3-7-23(22)27(37)25(26)21-5-1-4-8-24(21)29(35)39/h1-12,14,20,36H,13,15-16H2,(H,31,38)
InChIKeyQKBGRLXRMOBKCL-UHFFFAOYSA-N
MW584.43 g/mol
LogP3.56
Rot. Bonds7

About 4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide

4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide (PubChem CID 127051633) has the molecular formula C29H22BrN5O4 and a molecular weight of 584.43 g/mol. Its IUPAC name is 4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide
PubChem CID127051633
Molecular FormulaC29H22BrN5O4
Molecular Weight584.43 g/mol
Exact Mass583.09
IUPAC Name4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(CC(O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Br)cc1
InChIInChI=1S/C29H22BrN5O4/c30-18-11-9-17(10-12-18)28(38)31-13-19-14-34(33-32-19)15-20(36)16-35-26-22-6-2-3-7-23(22)27(37)25(26)21-5-1-4-8-24(21)29(35)39/h1-12,14,20,36H,13,15-16H2,(H,31,38)
InChIKeyQKBGRLXRMOBKCL-UHFFFAOYSA-N
XLogP3.56
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide (CID 127051633) is 4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide is O=C(NCc1cn(CC(O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)nn1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide?
The InChIKey is QKBGRLXRMOBKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN5O4/c30-18-11-9-17(10-12-18)28(38)31-13-19-14-34(33-32-19)15-20(36)16-35-26-22-6-2-3-7-23(22)27(37)25(26)21-5-1-4-8-24(21)29(35)39/h1-12,14,20,36H,13,15-16H2,(H,31,38).
What are the key properties of 4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide?
4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide has a molecular weight of 584.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxypropyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 127051633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).