methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate

C33H43F2N3O5 — CID 135343549

About methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate

methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate (PubChem CID 135343549) has the molecular formula C33H43F2N3O5 and a molecular weight of 599.72 g/mol. Its IUPAC name is methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
• PubChem CID: 135343549
• Molecular Formula: C33H43F2N3O5
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.32
• IUPAC Name: methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
• SMILES: COC(=O)CCN1[C@H](c2c(F)ccc(OCCN(CCCF)C(=O)OC(C)(C)C)c2C)c2[nH]c3ccccc3c2C[C@H]1C
• InChI: InChI=1S/C33H43F2N3O5/c1-21-20-24-23-10-7-8-11-26(23)36-30(24)31(38(21)17-14-28(39)41-6)29-22(2)27(13-12-25(29)35)42-19-18-37(16-9-15-34)32(40)43-33(3,4)5/h7-8,10-13,21,31,36H,9,14-20H2,1-6H3/t21-,31-/m1/s1
• InChIKey: VXTIMVMEQWMCHR-ROTAYESASA-N
• XLogP: 6.49
• TPSA: 84.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate?

The IUPAC name of methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate (CID 135343549) is methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate?

The canonical SMILES for methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate is COC(=O)CCN1[C@H](c2c(F)ccc(OCCN(CCCF)C(=O)OC(C)(C)C)c2C)c2[nH]c3ccccc3c2C[C@H]1C.

What is the InChIKey of methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate?

The InChIKey is VXTIMVMEQWMCHR-ROTAYESASA-N. The full InChI is InChI=1S/C33H43F2N3O5/c1-21-20-24-23-10-7-8-11-26(23)36-30(24)31(38(21)17-14-28(39)41-6)29-22(2)27(13-12-25(29)35)42-19-18-37(16-9-15-34)32(40)43-33(3,4)5/h7-8,10-13,21,31,36H,9,14-20H2,1-6H3/t21-,31-/m1/s1.

What are the key properties of methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate?

methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate has a molecular weight of 599.72 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate is sourced from PubChem (CID 135343549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).