ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate

C28H30N4O3 — CID 70233430

IUPACethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](c1ccccc1)n1c(=O)n(CC2CN(C)c3cccc(C)c32)c2cccnc21
InChIInChI=1S/C28H30N4O3/c1-4-35-25(33)16-24(20-11-6-5-7-12-20)32-27-23(14-9-15-29-27)31(28(32)34)18-21-17-30(3)22-13-8-10-19(2)26(21)22/h5-15,21,24H,4,16-18H2,1-3H3/t21?,24-/m1/s1
InChIKeyDAZZKBDTZPSBDI-MQNHUJCZSA-N
MW470.57 g/mol
LogP4.28
Rot. Bonds7

About ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate

ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate (PubChem CID 70233430) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate
PubChem CID70233430
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Nameethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](c1ccccc1)n1c(=O)n(CC2CN(C)c3cccc(C)c32)c2cccnc21
InChIInChI=1S/C28H30N4O3/c1-4-35-25(33)16-24(20-11-6-5-7-12-20)32-27-23(14-9-15-29-27)31(28(32)34)18-21-17-30(3)22-13-8-10-19(2)26(21)22/h5-15,21,24H,4,16-18H2,1-3H3/t21?,24-/m1/s1
InChIKeyDAZZKBDTZPSBDI-MQNHUJCZSA-N
XLogP4.28
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate?
The IUPAC name of ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate (CID 70233430) is ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate is CCOC(=O)C[C@H](c1ccccc1)n1c(=O)n(CC2CN(C)c3cccc(C)c32)c2cccnc21.
What is the InChIKey of ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate?
The InChIKey is DAZZKBDTZPSBDI-MQNHUJCZSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-4-35-25(33)16-24(20-11-6-5-7-12-20)32-27-23(14-9-15-29-27)31(28(32)34)18-21-17-30(3)22-13-8-10-19(2)26(21)22/h5-15,21,24H,4,16-18H2,1-3H3/t21?,24-/m1/s1.
What are the key properties of ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate?
ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate has a molecular weight of 470.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[1-[(1,4-dimethyl-2,3-dihydroindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 70233430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).