5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid

C21H19Cl2N3O3 — CID 22431021

IUPAC5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19Cl2N3O3/c22-13-2-1-3-15(10-13)25-6-8-26(9-7-25)19(27)12-17-16-11-14(23)4-5-18(16)24-20(17)21(28)29/h1-5,10-11,24H,6-9,12H2,(H,28,29)
InChIKeyLCAXOMIZMQVUMW-UHFFFAOYSA-N
MW432.31 g/mol
LogP4.06
Rot. Bonds4

About 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 22431021) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID22431021
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19Cl2N3O3/c22-13-2-1-3-15(10-13)25-6-8-26(9-7-25)19(27)12-17-16-11-14(23)4-5-18(16)24-20(17)21(28)29/h1-5,10-11,24H,6-9,12H2,(H,28,29)
InChIKeyLCAXOMIZMQVUMW-UHFFFAOYSA-N
XLogP4.06
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

Gavestinel
CID 6450546
5-Chloro-1H-indole-2-carboxylic acid
CID 82693
GV-196771
CID 6913185
3,4-dihydro-2-quinolone (DHQ) derivative, 10
CID 10126682
3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
1-[(2-Aminopyridin-4-Yl)methyl]-5-Chloro-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 53483932
2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
CID 155907493
3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 56839179
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496
5-Chloro-3-methyl-1H-indole-2-carboxylic acid
CID 3159706
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
3-{(1s)-2-(Tert-Butylamino)-1-[(4-Chlorobenzyl)(Formyl)amino]-2-Oxoethyl}-6-Chloro-1h-Indole-2-Carboxylic Acid
CID 60156286

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 22431021) is 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is LCAXOMIZMQVUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c22-13-2-1-3-15(10-13)25-6-8-26(9-7-25)19(27)12-17-16-11-14(23)4-5-18(16)24-20(17)21(28)29/h1-5,10-11,24H,6-9,12H2,(H,28,29).
What are the key properties of 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 432.31 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22431021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).