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

C19H25N3O2 — CID 29136216

IUPAC(2S)-2-(5-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[nH]c3ccc(C)cc23)CC1
InChIInChI=1S/C19H25N3O2/c1-13(2)12-21-6-8-22(9-7-21)18(19(23)24)16-11-20-17-5-4-14(3)10-15(16)17/h4-5,10-11,18,20H,1,6-9,12H2,2-3H3,(H,23,24)/t18-/m0/s1
InChIKeyWQMAKSQIBGDYDO-SFHVURJKSA-N
MW327.43 g/mol
LogP2.80
Rot. Bonds5

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

(2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid (PubChem CID 29136216) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
PubChem CID29136216
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(2S)-2-(5-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[nH]c3ccc(C)cc23)CC1
InChIInChI=1S/C19H25N3O2/c1-13(2)12-21-6-8-22(9-7-21)18(19(23)24)16-11-20-17-5-4-14(3)10-15(16)17/h4-5,10-11,18,20H,1,6-9,12H2,2-3H3,(H,23,24)/t18-/m0/s1
InChIKeyWQMAKSQIBGDYDO-SFHVURJKSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid (CID 29136216) is (2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(5-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[nH]c3ccc(C)cc23)CC1.
What is the InChIKey of (2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The InChIKey is WQMAKSQIBGDYDO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13(2)12-21-6-8-22(9-7-21)18(19(23)24)16-11-20-17-5-4-14(3)10-15(16)17/h4-5,10-11,18,20H,1,6-9,12H2,2-3H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
(2S)-2-(5-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 (2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 29136216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).