methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate

C28H30N4O2 — CID 14980513

IUPACmethyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2[C@@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C28H30N4O2/c1-5-24-30-25-18(2)15-19(3)29-27(25)32(24)17-20-11-12-23-22(16-20)13-14-31(23)26(28(33)34-4)21-9-7-6-8-10-21/h6-12,15-16,26H,5,13-14,17H2,1-4H3/t26-/m1/s1
InChIKeyGBGLYOQUQCNAPY-AREMUKBSSA-N
MW454.57 g/mol
LogP4.94
Rot. Bonds6

About methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate

methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate (PubChem CID 14980513) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate
PubChem CID14980513
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Namemethyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2[C@@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C28H30N4O2/c1-5-24-30-25-18(2)15-19(3)29-27(25)32(24)17-20-11-12-23-22(16-20)13-14-31(23)26(28(33)34-4)21-9-7-6-8-10-21/h6-12,15-16,26H,5,13-14,17H2,1-4H3/t26-/m1/s1
InChIKeyGBGLYOQUQCNAPY-AREMUKBSSA-N
XLogP4.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate
CID 10095493
2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzonitrile
CID 10048602
methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate
CID 10412444
3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde
CID 18998684
2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
CID 10624963
ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate
CID 10504594
3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-N-methylsulfonyl-3-phenylpropanamide
CID 10505227
diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate
CID 10647248
ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate
CID 10599334
ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate
CID 19425826
1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid
CID 11975311
methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate
CID 69005640

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate (CID 14980513) is methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2[C@@H](C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate?
The InChIKey is GBGLYOQUQCNAPY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-5-24-30-25-18(2)15-19(3)29-27(25)32(24)17-20-11-12-23-22(16-20)13-14-31(23)26(28(33)34-4)21-9-7-6-8-10-21/h6-12,15-16,26H,5,13-14,17H2,1-4H3/t26-/m1/s1.
What are the key properties of methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate?
methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate has a molecular weight of 454.57 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate is sourced from PubChem (CID 14980513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).