5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid

C26H28N4O3 — CID 67015270

IUPAC5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid
SMILESC[C@H](Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccccc1)NC[C@@H](O)c1ccc(N)nc1
InChIInChI=1S/C26H28N4O3/c1-17(28-15-24(31)20-8-10-25(27)29-14-20)11-19-7-9-22-21(12-19)13-23(26(32)33)30(22)16-18-5-3-2-4-6-18/h2-10,12-14,17,24,28,31H,11,15-16H2,1H3,(H2,27,29)(H,32,33)/t17-,24-/m1/s1
InChIKeyWDNXUDDRXZBCSV-MZNJEOGPSA-N
MW444.54 g/mol
LogP3.62
Rot. Bonds9

About 5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid

5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid (PubChem CID 67015270) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid
PubChem CID67015270
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid
SMILESC[C@H](Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccccc1)NC[C@@H](O)c1ccc(N)nc1
InChIInChI=1S/C26H28N4O3/c1-17(28-15-24(31)20-8-10-25(27)29-14-20)11-19-7-9-22-21(12-19)13-23(26(32)33)30(22)16-18-5-3-2-4-6-18/h2-10,12-14,17,24,28,31H,11,15-16H2,1H3,(H2,27,29)(H,32,33)/t17-,24-/m1/s1
InChIKeyWDNXUDDRXZBCSV-MZNJEOGPSA-N
XLogP3.62
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid with MolForge

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Related Compounds

5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
CID 19079586
1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylic acid
CID 19079700
5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 54203454
1-benzyl-5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]indole-2-carboxylic acid
CID 19079726
5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67692701
1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 10076887
ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate
CID 67665559
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-benzylacetamide
CID 69219282
5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
CID 19079685
5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 19079746
5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
CID 19079579
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67692574

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid?
The IUPAC name of 5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid (CID 67015270) is 5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid.
What is the SMILES notation for 5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid?
The canonical SMILES for 5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid is C[C@H](Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccccc1)NC[C@@H](O)c1ccc(N)nc1.
What is the InChIKey of 5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid?
The InChIKey is WDNXUDDRXZBCSV-MZNJEOGPSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17(28-15-24(31)20-8-10-25(27)29-14-20)11-19-7-9-22-21(12-19)13-23(26(32)33)30(22)16-18-5-3-2-4-6-18/h2-10,12-14,17,24,28,31H,11,15-16H2,1H3,(H2,27,29)(H,32,33)/t17-,24-/m1/s1.
What are the key properties of 5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid?
5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid has a molecular weight of 444.54 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid is sourced from PubChem (CID 67015270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).