methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C31H30FN3O5 — CID 91350365

About methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 91350365) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 91350365
• Molecular Formula: C31H30FN3O5
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.22
• IUPAC Name: methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)C=Cc1c(-c2ccc(F)cc2)n(C)c2ncccc12
• InChI: InChI=1S/C31H30FN3O5/c1-34-30(19-7-9-21(32)10-8-19)22(23-6-5-14-33-31(23)34)11-12-28(36)35-15-13-20-16-26(38-2)27(39-3)17-24(20)25(35)18-29(37)40-4/h5-12,14,16-17,25H,13,15,18H2,1-4H3
• InChIKey: NCHJOMNKDWPCBC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 91350365) is methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)C=Cc1c(-c2ccc(F)cc2)n(C)c2ncccc12.

What is the InChIKey of methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is NCHJOMNKDWPCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5/c1-34-30(19-7-9-21(32)10-8-19)22(23-6-5-14-33-31(23)34)11-12-28(36)35-15-13-20-16-26(38-2)27(39-3)17-24(20)25(35)18-29(37)40-4/h5-12,14,16-17,25H,13,15,18H2,1-4H3.

What are the key properties of methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 543.60 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 91350365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).