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

C19H25N3O2 — CID 29132189

IUPAC(2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
SMILESC=C(C)CN1CCN([C@@H](C(=O)O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C19H25N3O2/c1-13(2)12-21-8-10-22(11-9-21)18(19(23)24)17-14(3)20-16-7-5-4-6-15(16)17/h4-7,18,20H,1,8-12H2,2-3H3,(H,23,24)/t18-/m1/s1
InChIKeyBXMZLWBNRMJNRJ-GOSISDBHSA-N
MW327.43 g/mol
LogP2.80
Rot. Bonds5

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

(2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid (PubChem CID 29132189) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
PubChem CID29132189
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
SMILESC=C(C)CN1CCN([C@@H](C(=O)O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C19H25N3O2/c1-13(2)12-21-8-10-22(11-9-21)18(19(23)24)17-14(3)20-16-7-5-4-6-15(16)17/h4-7,18,20H,1,8-12H2,2-3H3,(H,23,24)/t18-/m1/s1
InChIKeyBXMZLWBNRMJNRJ-GOSISDBHSA-N
XLogP2.80
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 42651553
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42535984
2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 42650021
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45493430
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42651642
(2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 29136216
2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42649468
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-(2-phenyl-1H-indol-3-yl)acetic acid
CID 42651593
ethyl 2-(2-methyl-1H-indol-3-yl)-2-morpholin-4-ylacetate
CID 71490363
(2R)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(2-phenyl-1H-indol-3-yl)acetic acid
CID 39313747
2-(2-phenyl-1H-indol-3-yl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42653216
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 42651358

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid (CID 29132189) is (2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid is C=C(C)CN1CCN([C@@H](C(=O)O)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of (2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The InChIKey is BXMZLWBNRMJNRJ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13(2)12-21-8-10-22(11-9-21)18(19(23)24)17-14(3)20-16-7-5-4-6-15(16)17/h4-7,18,20H,1,8-12H2,2-3H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
(2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid has a molecular weight of 327.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 29132189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).