(2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate

C23H19BrN2O3 — CID 60581793

IUPAC(2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Oc2cccnc2Br)cc1
InChIInChI=1S/C23H19BrN2O3/c1-28-16-10-8-15(9-11-16)22-18(17-5-2-3-6-19(17)26-22)12-13-21(27)29-20-7-4-14-25-23(20)24/h2-11,14,26H,12-13H2,1H3
InChIKeyBBTDVKGZBHLHTB-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.54
Rot. Bonds6

About (2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate

(2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate (PubChem CID 60581793) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate
PubChem CID60581793
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Name(2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Oc2cccnc2Br)cc1
InChIInChI=1S/C23H19BrN2O3/c1-28-16-10-8-15(9-11-16)22-18(17-5-2-3-6-19(17)26-22)12-13-21(27)29-20-7-4-14-25-23(20)24/h2-11,14,26H,12-13H2,1H3
InChIKeyBBTDVKGZBHLHTB-UHFFFAOYSA-N
XLogP5.54
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate 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 (2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate?
The IUPAC name of (2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate (CID 60581793) is (2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate?
The canonical SMILES for (2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate is COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Oc2cccnc2Br)cc1.
What is the InChIKey of (2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate?
The InChIKey is BBTDVKGZBHLHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c1-28-16-10-8-15(9-11-16)22-18(17-5-2-3-6-19(17)26-22)12-13-21(27)29-20-7-4-14-25-23(20)24/h2-11,14,26H,12-13H2,1H3.
What are the key properties of (2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate?
(2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate has a molecular weight of 451.32 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 60581793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).