(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid

C15H18BrN3O2 — CID 29112432

IUPAC(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C15H18BrN3O2/c1-18-4-6-19(7-5-18)14(15(20)21)12-9-17-13-8-10(16)2-3-11(12)13/h2-3,8-9,14,17H,4-7H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyWEJQTIOSLZXODD-AWEZNQCLSA-N
MW352.23 g/mol
LogP2.30
Rot. Bonds3

About (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid

(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid (PubChem CID 29112432) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
PubChem CID29112432
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C15H18BrN3O2/c1-18-4-6-19(7-5-18)14(15(20)21)12-9-17-13-8-10(16)2-3-11(12)13/h2-3,8-9,14,17H,4-7H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyWEJQTIOSLZXODD-AWEZNQCLSA-N
XLogP2.30
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 29130129
(2R)-2-(6-bromo-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42580822
(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
CID 29112262
(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid
CID 39352888
2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 42650667
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid
CID 29129198
2-(6-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 42651908
2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
CID 42653800
1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
CID 29131448
(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
CID 98169031
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
The IUPAC name of (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid (CID 29112432) is (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid is CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1.
What is the InChIKey of (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
The InChIKey is WEJQTIOSLZXODD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-18-4-6-19(7-5-18)14(15(20)21)12-9-17-13-8-10(16)2-3-11(12)13/h2-3,8-9,14,17H,4-7H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid has a molecular weight of 352.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 29112432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).