2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

C19H24BrN3O4 — CID 42650667

IUPAC2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C19H24BrN3O4/c1-19(2,3)27-18(26)23-8-6-22(7-9-23)16(17(24)25)14-11-21-15-10-12(20)4-5-13(14)15/h4-5,10-11,16,21H,6-9H2,1-3H3,(H,24,25)
InChIKeyGSJHWSKIPKYSOE-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.61
Rot. Bonds3

About 2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (PubChem CID 42650667) has the molecular formula C19H24BrN3O4 and a molecular weight of 438.32 g/mol. Its IUPAC name is 2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
PubChem CID42650667
Molecular FormulaC19H24BrN3O4
Molecular Weight438.32 g/mol
Exact Mass437.10
IUPAC Name2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C19H24BrN3O4/c1-19(2,3)27-18(26)23-8-6-22(7-9-23)16(17(24)25)14-11-21-15-10-12(20)4-5-13(14)15/h4-5,10-11,16,21H,6-9H2,1-3H3,(H,24,25)
InChIKeyGSJHWSKIPKYSOE-UHFFFAOYSA-N
XLogP3.61
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

(2R)-2-(6-bromo-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42580822
(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 29130129
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid
CID 29129198
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42581936
(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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
CID 42653800
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189
1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
CID 29131448
(2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146111
2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 42650021
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (CID 42650667) is 2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCN(C(C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1.
What is the InChIKey of 2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The InChIKey is GSJHWSKIPKYSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O4/c1-19(2,3)27-18(26)23-8-6-22(7-9-23)16(17(24)25)14-11-21-15-10-12(20)4-5-13(14)15/h4-5,10-11,16,21H,6-9H2,1-3H3,(H,24,25).
What are the key properties of 2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid has a molecular weight of 438.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 42650667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).