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

C22H22ClN3O4 — CID 22265170

IUPAC5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(OCC(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C22H22ClN3O4/c23-16-3-1-15(2-4-16)13-25-7-9-26(10-8-25)21(27)14-30-17-5-6-20-18(11-17)19(12-24-20)22(28)29/h1-6,11-12,24H,7-10,13-14H2,(H,28,29)
InChIKeyMRENEDFXVARPDA-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.24
Rot. Bonds6

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

5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid (PubChem CID 22265170) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid
PubChem CID22265170
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(OCC(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C22H22ClN3O4/c23-16-3-1-15(2-4-16)13-25-7-9-26(10-8-25)21(27)14-30-17-5-6-20-18(11-17)19(12-24-20)22(28)29/h1-6,11-12,24H,7-10,13-14H2,(H,28,29)
InChIKeyMRENEDFXVARPDA-UHFFFAOYSA-N
XLogP3.24
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976
1-(4-benzylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethanone
CID 110411979
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,6-trichlorophenoxy)ethanone
CID 22264131
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
CID 90483833
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde
CID 22263659
2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264424
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686
2-(4-chlorophenoxy)-1-[4-(1H-indole-3-carbonyl)piperidin-1-yl]ethanone
CID 110643500

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid (CID 22265170) is 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2ccc(OCC(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)cc12.
What is the InChIKey of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid?
The InChIKey is MRENEDFXVARPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c23-16-3-1-15(2-4-16)13-25-7-9-26(10-8-25)21(27)14-30-17-5-6-20-18(11-17)19(12-24-20)22(28)29/h1-6,11-12,24H,7-10,13-14H2,(H,28,29).
What are the key properties of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid?
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid has a molecular weight of 427.89 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 22265170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).