3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid

C19H22BrN3O5 — CID 51717431

IUPAC3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid
SMILESCC(=O)N1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C19H22BrN3O5/c1-12(24)21-6-8-22(9-7-21)18(19(27)28)15-11-23(5-4-17(25)26)16-3-2-13(20)10-14(15)16/h2-3,10-11,18H,4-9H2,1H3,(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeyQJPDIRIAIFLRHE-SFHVURJKSA-N
MW452.31 g/mol
LogP2.17
Rot. Bonds6

About 3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid

3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid (PubChem CID 51717431) has the molecular formula C19H22BrN3O5 and a molecular weight of 452.31 g/mol. Its IUPAC name is 3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid
PubChem CID51717431
Molecular FormulaC19H22BrN3O5
Molecular Weight452.31 g/mol
Exact Mass451.07
IUPAC Name3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid
SMILESCC(=O)N1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C19H22BrN3O5/c1-12(24)21-6-8-22(9-7-21)18(19(27)28)15-11-23(5-4-17(25)26)16-3-2-13(20)10-14(15)16/h2-3,10-11,18H,4-9H2,1H3,(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeyQJPDIRIAIFLRHE-SFHVURJKSA-N
XLogP2.17
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
CID 45491824
(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51719698
3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid
CID 45494656
3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid
CID 51717574
3-(5-bromo-3-methylindol-1-yl)propanoic acid
CID 82502249
2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 45495694
3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45495591
3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45493194
3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid
CID 83971027
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
CID 51718305
3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid
CID 45494742
3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45494084

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid (CID 51717431) is 3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid is CC(=O)N1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1.
What is the InChIKey of 3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid?
The InChIKey is QJPDIRIAIFLRHE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22BrN3O5/c1-12(24)21-6-8-22(9-7-21)18(19(27)28)15-11-23(5-4-17(25)26)16-3-2-13(20)10-14(15)16/h2-3,10-11,18H,4-9H2,1H3,(H,25,26)(H,27,28)/t18-/m0/s1.
What are the key properties of 3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid?
3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid has a molecular weight of 452.31 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid is sourced from PubChem (CID 51717431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).