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

C27H30F5N3O — CID 160571160

IUPAC1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCC1CN(CCOc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(F)(F)F)c(F)c2)C1
InChIInChI=1S/C27H30F5N3O/c1-3-17-13-34(14-17)8-9-36-18-11-21(28)24(22(29)12-18)26-25-20(19-6-4-5-7-23(19)33-25)10-16(2)35(26)15-27(30,31)32/h4-7,11-12,16-17,26,33H,3,8-10,13-15H2,1-2H3
InChIKeyRAOKVPKXJLRUFX-UHFFFAOYSA-N
MW507.55 g/mol
LogP6.07
Rot. Bonds7

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

1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 160571160) has the molecular formula C27H30F5N3O and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID160571160
Molecular FormulaC27H30F5N3O
Molecular Weight507.55 g/mol
Exact Mass507.23
IUPAC Name1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCC1CN(CCOc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(F)(F)F)c(F)c2)C1
InChIInChI=1S/C27H30F5N3O/c1-3-17-13-34(14-17)8-9-36-18-11-21(28)24(22(29)12-18)26-25-20(19-6-4-5-7-23(19)33-25)10-16(2)35(26)15-27(30,31)32/h4-7,11-12,16-17,26,33H,3,8-10,13-15H2,1-2H3
InChIKeyRAOKVPKXJLRUFX-UHFFFAOYSA-N
XLogP6.07
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 160571160) is 1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCC1CN(CCOc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(F)(F)F)c(F)c2)C1.
What is the InChIKey of 1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is RAOKVPKXJLRUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5N3O/c1-3-17-13-34(14-17)8-9-36-18-11-21(28)24(22(29)12-18)26-25-20(19-6-4-5-7-23(19)33-25)10-16(2)35(26)15-27(30,31)32/h4-7,11-12,16-17,26,33H,3,8-10,13-15H2,1-2H3.
What are the key properties of 1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 507.55 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 160571160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).