2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid

C22H25ClN4O2 — CID 67634312

IUPAC2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid
SMILESNCCc1c[nH]c2ccc(C(C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C22H25ClN4O2/c23-17-2-4-18(5-3-17)26-9-11-27(12-10-26)21(22(28)29)15-1-6-20-19(13-15)16(7-8-24)14-25-20/h1-6,13-14,21,25H,7-12,24H2,(H,28,29)
InChIKeyOJBWJCOXRPRKNJ-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.27
Rot. Bonds6

About 2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid

2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid (PubChem CID 67634312) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid
PubChem CID67634312
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid
SMILESNCCc1c[nH]c2ccc(C(C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C22H25ClN4O2/c23-17-2-4-18(5-3-17)26-9-11-27(12-10-26)21(22(28)29)15-1-6-20-19(13-15)16(7-8-24)14-25-20/h1-6,13-14,21,25H,7-12,24H2,(H,28,29)
InChIKeyOJBWJCOXRPRKNJ-UHFFFAOYSA-N
XLogP3.27
TPSA85.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 97135003
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 75365752
oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
2-(5-chloro-1H-indol-3-yl)ethanamine chloride
CID 43829444
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720332
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 19691191
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate
CID 54186822
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid (CID 67634312) is 2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid is NCCc1c[nH]c2ccc(C(C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)cc12.
What is the InChIKey of 2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid?
The InChIKey is OJBWJCOXRPRKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c23-17-2-4-18(5-3-17)26-9-11-27(12-10-26)21(22(28)29)15-1-6-20-19(13-15)16(7-8-24)14-25-20/h1-6,13-14,21,25H,7-12,24H2,(H,28,29).
What are the key properties of 2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid?
2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid has a molecular weight of 412.92 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 67634312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).