(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H35F2N3O2 — CID 157423971

About (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 157423971) has the molecular formula C29H35F2N3O2 and a molecular weight of 495.61 g/mol. Its IUPAC name is (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 157423971
• Molecular Formula: C29H35F2N3O2
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.27
• IUPAC Name: (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC3COC3)c(F)c2)C1
• InChI: InChI=1S/C29H35F2N3O2/c1-3-19-13-33(14-19)8-9-36-21-11-24(30)27(25(31)12-21)29-28-23(22-6-4-5-7-26(22)32-28)10-18(2)34(29)15-20-16-35-17-20/h4-7,11-12,18-20,29,32H,3,8-10,13-17H2,1-2H3/t18-,29-/m1/s1
• InChIKey: UKXOBKMWCIUFIV-LDLUVENISA-N
• XLogP: 5.15
• TPSA: 40.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 157423971) is (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC3COC3)c(F)c2)C1.

What is the InChIKey of (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is UKXOBKMWCIUFIV-LDLUVENISA-N. The full InChI is InChI=1S/C29H35F2N3O2/c1-3-19-13-33(14-19)8-9-36-21-11-24(30)27(25(31)12-21)29-28-23(22-6-4-5-7-26(22)32-28)10-18(2)34(29)15-20-16-35-17-20/h4-7,11-12,18-20,29,32H,3,8-10,13-17H2,1-2H3/t18-,29-/m1/s1.

What are the key properties of (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 495.61 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 157423971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).