5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid

C21H22BrN3O4 — CID 86581805

IUPAC5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1ccc(N2CCN(C(=O)N3c4ccc(Br)cc4CC3C(=O)O)CC2)cc1
InChIInChI=1S/C21H22BrN3O4/c1-29-17-5-3-16(4-6-17)23-8-10-24(11-9-23)21(28)25-18-7-2-15(22)12-14(18)13-19(25)20(26)27/h2-7,12,19H,8-11,13H2,1H3,(H,26,27)
InChIKeyYKJXMRNCGXZRCM-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.22
Rot. Bonds3

About 5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid

5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 86581805) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID86581805
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1ccc(N2CCN(C(=O)N3c4ccc(Br)cc4CC3C(=O)O)CC2)cc1
InChIInChI=1S/C21H22BrN3O4/c1-29-17-5-3-16(4-6-17)23-8-10-24(11-9-23)21(28)25-18-7-2-15(22)12-14(18)13-19(25)20(26)27/h2-7,12,19H,8-11,13H2,1H3,(H,26,27)
InChIKeyYKJXMRNCGXZRCM-UHFFFAOYSA-N
XLogP3.22
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079530
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 108990024
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 110682116
(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158904
(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55917664
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98368835
[(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 92671050
[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
CID 982285
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
N-(4-bromo-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 3287223

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid (CID 86581805) is 5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid is COc1ccc(N2CCN(C(=O)N3c4ccc(Br)cc4CC3C(=O)O)CC2)cc1.
What is the InChIKey of 5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is YKJXMRNCGXZRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-29-17-5-3-16(4-6-17)23-8-10-24(11-9-23)21(28)25-18-7-2-15(22)12-14(18)13-19(25)20(26)27/h2-7,12,19H,8-11,13H2,1H3,(H,26,27).
What are the key properties of 5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid?
5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 460.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 86581805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).