methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen

C33H39F4N3O4 — CID 170959940

About methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen

methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen (PubChem CID 170959940) has the molecular formula C33H39F4N3O4 and a molecular weight of 617.68 g/mol. Its IUPAC name is methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen
• PubChem CID: 170959940
• Molecular Formula: C33H39F4N3O4
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.29
• IUPAC Name: methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen
• SMILES: COC(=O)c1ccc2c3c([nH]c2c1)[C@@H](c1c(F)cc(/C=C2/CCN(C(=O)OC(C)(C)C)C2)cc1F)N(CC(C)(F)F)[C@H](C)C3.[H][H]
• InChI: InChI=1S/C33H37F4N3O4.H2/c1-18-11-23-22-8-7-21(30(41)43-6)15-26(22)38-28(23)29(40(18)17-33(5,36)37)27-24(34)13-20(14-25(27)35)12-19-9-10-39(16-19)31(42)44-32(2,3)4;/h7-8,12-15,18,29,38H,9-11,16-17H2,1-6H3;1H/b19-12-;/t18-,29-;/m1./s1
• InChIKey: UWOGANHETQMALY-JTAGJRHLSA-N
• XLogP: 7.49
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen?

The IUPAC name of methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen (CID 170959940) is methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen.

What is the SMILES notation for methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen?

The canonical SMILES for methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen is COC(=O)c1ccc2c3c([nH]c2c1)[C@@H](c1c(F)cc(/C=C2/CCN(C(=O)OC(C)(C)C)C2)cc1F)N(CC(C)(F)F)[C@H](C)C3.[H][H].

What is the InChIKey of methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen?

The InChIKey is UWOGANHETQMALY-JTAGJRHLSA-N. The full InChI is InChI=1S/C33H37F4N3O4.H2/c1-18-11-23-22-8-7-21(30(41)43-6)15-26(22)38-28(23)29(40(18)17-33(5,36)37)27-24(34)13-20(14-25(27)35)12-19-9-10-39(16-19)31(42)44-32(2,3)4;/h7-8,12-15,18,29,38H,9-11,16-17H2,1-6H3;1H/b19-12-;/t18-,29-;/m1./s1.

What are the key properties of methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen?

methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen has a molecular weight of 617.68 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen is sourced from PubChem (CID 170959940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).