(3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid

C23H26N4O3 — CID 58497379

IUPAC(3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ncccc21
InChIInChI=1S/C23H26N4O3/c1-4-7-17(12-20(28)29)27-19-10-6-11-24-22(19)26(23(27)30)14-16-13-25(3)18-9-5-8-15(2)21(16)18/h5-6,8-11,13,17H,4,7,12,14H2,1-3H3,(H,28,29)/t17-/m0/s1
InChIKeyNBJXVRGOJKAJLY-KRWDZBQOSA-N
MW406.49 g/mol
LogP3.86
Rot. Bonds7

About (3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid

(3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid (PubChem CID 58497379) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid
PubChem CID58497379
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ncccc21
InChIInChI=1S/C23H26N4O3/c1-4-7-17(12-20(28)29)27-19-10-6-11-24-22(19)26(23(27)30)14-16-13-25(3)18-9-5-8-15(2)21(16)18/h5-6,8-11,13,17H,4,7,12,14H2,1-3H3,(H,28,29)/t17-/m0/s1
InChIKeyNBJXVRGOJKAJLY-KRWDZBQOSA-N
XLogP3.86
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid?
The IUPAC name of (3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid (CID 58497379) is (3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid.
What is the SMILES notation for (3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid?
The canonical SMILES for (3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid is CCC[C@@H](CC(=O)O)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ncccc21.
What is the InChIKey of (3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid?
The InChIKey is NBJXVRGOJKAJLY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-4-7-17(12-20(28)29)27-19-10-6-11-24-22(19)26(23(27)30)14-16-13-25(3)18-9-5-8-15(2)21(16)18/h5-6,8-11,13,17H,4,7,12,14H2,1-3H3,(H,28,29)/t17-/m0/s1.
What are the key properties of (3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid?
(3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid has a molecular weight of 406.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]hexanoic acid is sourced from PubChem (CID 58497379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).