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

C25H30N4O3 — CID 58497378

IUPACethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate
SMILESCCC[C@@H](CC(=O)OCC)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2cccnc21
InChIInChI=1S/C25H30N4O3/c1-5-9-19(14-22(30)32-6-2)29-24-21(12-8-13-26-24)28(25(29)31)16-18-15-27(4)20-11-7-10-17(3)23(18)20/h7-8,10-13,15,19H,5-6,9,14,16H2,1-4H3/t19-/m0/s1
InChIKeyPQAIUSMKIPSWPJ-IBGZPJMESA-N
MW434.54 g/mol
LogP4.34
Rot. Bonds8

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

ethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate (PubChem CID 58497378) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate
PubChem CID58497378
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Nameethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate
SMILESCCC[C@@H](CC(=O)OCC)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2cccnc21
InChIInChI=1S/C25H30N4O3/c1-5-9-19(14-22(30)32-6-2)29-24-21(12-8-13-26-24)28(25(29)31)16-18-15-27(4)20-11-7-10-17(3)23(18)20/h7-8,10-13,15,19H,5-6,9,14,16H2,1-4H3/t19-/m0/s1
InChIKeyPQAIUSMKIPSWPJ-IBGZPJMESA-N
XLogP4.34
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate?
The IUPAC name of ethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate (CID 58497378) is ethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate.
What is the SMILES notation for ethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate?
The canonical SMILES for ethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate is CCC[C@@H](CC(=O)OCC)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2cccnc21.
What is the InChIKey of ethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate?
The InChIKey is PQAIUSMKIPSWPJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N4O3/c1-5-9-19(14-22(30)32-6-2)29-24-21(12-8-13-26-24)28(25(29)31)16-18-15-27(4)20-11-7-10-17(3)23(18)20/h7-8,10-13,15,19H,5-6,9,14,16H2,1-4H3/t19-/m0/s1.
What are the key properties of ethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate?
ethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate has a molecular weight of 434.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoate is sourced from PubChem (CID 58497378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).