3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid

C20H25BrN2O4 — CID 45494656

IUPAC3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid
SMILESC[C@@H]1C[C@H](C)CN(C(C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)C1
InChIInChI=1S/C20H25BrN2O4/c1-12-7-13(2)10-23(9-12)19(20(26)27)16-11-22(6-5-18(24)25)17-8-14(21)3-4-15(16)17/h3-4,8,11-13,19H,5-7,9-10H2,1-2H3,(H,24,25)(H,26,27)/t12-,13+,19?
InChIKeyMZXHLOZBLINGGU-ZHZUQJFRSA-N
MW437.33 g/mol
LogP3.98
Rot. Bonds6

About 3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid

3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid (PubChem CID 45494656) has the molecular formula C20H25BrN2O4 and a molecular weight of 437.33 g/mol. Its IUPAC name is 3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid
PubChem CID45494656
Molecular FormulaC20H25BrN2O4
Molecular Weight437.33 g/mol
Exact Mass436.10
IUPAC Name3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid
SMILESC[C@@H]1C[C@H](C)CN(C(C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)C1
InChIInChI=1S/C20H25BrN2O4/c1-12-7-13(2)10-23(9-12)19(20(26)27)16-11-22(6-5-18(24)25)17-8-14(21)3-4-15(16)17/h3-4,8,11-13,19H,5-7,9-10H2,1-2H3,(H,24,25)(H,26,27)/t12-,13+,19?
InChIKeyMZXHLOZBLINGGU-ZHZUQJFRSA-N
XLogP3.98
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
CID 45491824
3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid
CID 51717431
3-[6-bromo-3-[(S)-carboxy-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-1-yl]propanoic acid
CID 98228446
(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid
CID 51721591
(2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 125121970
3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45495591
(2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51718561
3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45493194
3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid
CID 45492032
3-(5-bromo-3-methylindol-1-yl)propanoic acid
CID 82502249
(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51719698
2-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122253

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid (CID 45494656) is 3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid is C[C@@H]1C[C@H](C)CN(C(C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)C1.
What is the InChIKey of 3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid?
The InChIKey is MZXHLOZBLINGGU-ZHZUQJFRSA-N. The full InChI is InChI=1S/C20H25BrN2O4/c1-12-7-13(2)10-23(9-12)19(20(26)27)16-11-22(6-5-18(24)25)17-8-14(21)3-4-15(16)17/h3-4,8,11-13,19H,5-7,9-10H2,1-2H3,(H,24,25)(H,26,27)/t12-,13+,19?.
What are the key properties of 3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid?
3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid has a molecular weight of 437.33 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 45494656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).