2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid

C18H22ClN3O2 — CID 42651358

IUPAC2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
SMILESC=C(C)CN1CCN(C(C(=O)O)c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C18H22ClN3O2/c1-12(2)11-21-5-7-22(8-6-21)17(18(23)24)15-10-20-16-4-3-13(19)9-14(15)16/h3-4,9-10,17,20H,1,5-8,11H2,2H3,(H,23,24)
InChIKeyMQELSRLRYAERLT-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.14
Rot. Bonds5

About 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid

2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid (PubChem CID 42651358) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
PubChem CID42651358
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
SMILESC=C(C)CN1CCN(C(C(=O)O)c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C18H22ClN3O2/c1-12(2)11-21-5-7-22(8-6-21)17(18(23)24)15-10-20-16-4-3-13(19)9-14(15)16/h3-4,9-10,17,20H,1,5-8,11H2,2H3,(H,23,24)
InChIKeyMQELSRLRYAERLT-UHFFFAOYSA-N
XLogP3.14
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 29136216
(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
CID 39313930
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid
CID 42652144
2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45491834
(2S)-2-(5-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29134812
(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid
CID 39314666
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid
CID 42651309
(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid
CID 29140537
(2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid
CID 29131902
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493997
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 39047320

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid (CID 42651358) is 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid is C=C(C)CN1CCN(C(C(=O)O)c2c[nH]c3ccc(Cl)cc23)CC1.
What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The InChIKey is MQELSRLRYAERLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-12(2)11-21-5-7-22(8-6-21)17(18(23)24)15-10-20-16-4-3-13(19)9-14(15)16/h3-4,9-10,17,20H,1,5-8,11H2,2H3,(H,23,24).
What are the key properties of 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid has a molecular weight of 347.85 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 42651358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).