methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate

C27H29F3N2O2 — CID 135230974

About methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate

methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 135230974) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 135230974
• Molecular Formula: C27H29F3N2O2
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1CC1c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
• InChI: InChI=1S/C27H29F3N2O2/c1-14-9-18-16-7-5-6-8-22(16)31-24(18)25(32(14)13-27(2,3)30)23-20(28)10-15(11-21(23)29)17-12-19(17)26(33)34-4/h5-8,10-11,14,17,19,25,31H,9,12-13H2,1-4H3/t14-,17?,19?,25-/m1/s1
• InChIKey: QQKCQMDXLFVTJR-CRCBIZPJSA-N
• XLogP: 5.81
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate (CID 135230974) is methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1CC1c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.

What is the InChIKey of methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is QQKCQMDXLFVTJR-CRCBIZPJSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-14-9-18-16-7-5-6-8-22(16)31-24(18)25(32(14)13-27(2,3)30)23-20(28)10-15(11-21(23)29)17-12-19(17)26(33)34-4/h5-8,10-11,14,17,19,25,31H,9,12-13H2,1-4H3/t14-,17?,19?,25-/m1/s1.

What are the key properties of methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate?

methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 470.54 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 135230974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).