(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H37F2N3O2 — CID 162252018

About (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 162252018) has the molecular formula C30H37F2N3O2 and a molecular weight of 509.64 g/mol. Its IUPAC name is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 162252018
• Molecular Formula: C30H37F2N3O2
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.29
• IUPAC Name: (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC3(C)COC3)c(F)c2)C1
• InChI: InChI=1S/C30H37F2N3O2/c1-4-5-10-34-14-21(15-34)37-20-12-24(31)27(25(32)13-20)29-28-23(22-8-6-7-9-26(22)33-28)11-19(2)35(29)16-30(3)17-36-18-30/h6-9,12-13,19,21,29,33H,4-5,10-11,14-18H2,1-3H3/t19-,29-/m1/s1
• InChIKey: SDVAVLARPDANDR-SONOPUAISA-N
• XLogP: 5.68
• TPSA: 40.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	5.68
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-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 162252018) is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC3(C)COC3)c(F)c2)C1.

What is the InChIKey of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is SDVAVLARPDANDR-SONOPUAISA-N. The full InChI is InChI=1S/C30H37F2N3O2/c1-4-5-10-34-14-21(15-34)37-20-12-24(31)27(25(32)13-20)29-28-23(22-8-6-7-9-26(22)33-28)11-19(2)35(29)16-30(3)17-36-18-30/h6-9,12-13,19,21,29,33H,4-5,10-11,14-18H2,1-3H3/t19-,29-/m1/s1.

What are the key properties of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 509.64 g/mol, XLogP of 5.68, 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-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 162252018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).