[3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate

C24H16BrN3O2 — CID 58791055

IUPAC[3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]c3ncc(-c4ccc(Br)cc4)c(-c4ccncc4)c3c2c1
InChIInChI=1S/C24H16BrN3O2/c1-14(29)30-18-6-7-21-19(12-18)23-22(16-8-10-26-11-9-16)20(13-27-24(23)28-21)15-2-4-17(25)5-3-15/h2-13H,1H3,(H,27,28)
InChIKeyQIFNDLFIZFUDGI-UHFFFAOYSA-N
MW458.32 g/mol
LogP6.13
Rot. Bonds3

About [3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate

[3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate (PubChem CID 58791055) has the molecular formula C24H16BrN3O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate
PubChem CID58791055
Molecular FormulaC24H16BrN3O2
Molecular Weight458.32 g/mol
Exact Mass457.04
IUPAC Name[3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]c3ncc(-c4ccc(Br)cc4)c(-c4ccncc4)c3c2c1
InChIInChI=1S/C24H16BrN3O2/c1-14(29)30-18-6-7-21-19(12-18)23-22(16-8-10-26-11-9-16)20(13-27-24(23)28-21)15-2-4-17(25)5-3-15/h2-13H,1H3,(H,27,28)
InChIKeyQIFNDLFIZFUDGI-UHFFFAOYSA-N
XLogP6.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate?
The IUPAC name of [3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate (CID 58791055) is [3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate.
What is the SMILES notation for [3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate?
The canonical SMILES for [3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate is CC(=O)Oc1ccc2[nH]c3ncc(-c4ccc(Br)cc4)c(-c4ccncc4)c3c2c1.
What is the InChIKey of [3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate?
The InChIKey is QIFNDLFIZFUDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O2/c1-14(29)30-18-6-7-21-19(12-18)23-22(16-8-10-26-11-9-16)20(13-27-24(23)28-21)15-2-4-17(25)5-3-15/h2-13H,1H3,(H,27,28).
What are the key properties of [3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate?
[3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate has a molecular weight of 458.32 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] acetate is sourced from PubChem (CID 58791055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).