benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate

C36H39FN2O6 — CID 123982833

About benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate

benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (PubChem CID 123982833) has the molecular formula C36H39FN2O6 and a molecular weight of 614.71 g/mol. Its IUPAC name is benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
• PubChem CID: 123982833
• Molecular Formula: C36H39FN2O6
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.28
• IUPAC Name: benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(C=CC(=O)OCc3ccccc3)n2C)c1-c1cc(F)c2c(c1C)CCCO2
• InChI: InChI=1S/C36H39FN2O6/c1-21-25-14-11-17-43-32(25)28(37)19-26(21)31-27-18-24(15-16-29(40)44-20-23-12-9-8-10-13-23)39(6)34(27)38-22(2)30(31)33(35(41)42-7)45-36(3,4)5/h8-10,12-13,15-16,18-19,33H,11,14,17,20H2,1-7H3/t33-/m0/s1
• InChIKey: ULBRPEMXPXJZBG-XIFFEERXSA-N
• XLogP: 7.11
• TPSA: 88.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?

The IUPAC name of benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (CID 123982833) is benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.

What is the SMILES notation for benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?

The canonical SMILES for benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(C=CC(=O)OCc3ccccc3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.

What is the InChIKey of benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?

The InChIKey is ULBRPEMXPXJZBG-XIFFEERXSA-N. The full InChI is InChI=1S/C36H39FN2O6/c1-21-25-14-11-17-43-32(25)28(37)19-26(21)31-27-18-24(15-16-29(40)44-20-23-12-9-8-10-13-23)39(6)34(27)38-22(2)30(31)33(35(41)42-7)45-36(3,4)5/h8-10,12-13,15-16,18-19,33H,11,14,17,20H2,1-7H3/t33-/m0/s1.

What are the key properties of benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?

benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate has a molecular weight of 614.71 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 123982833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).