(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C28H29F5N4 — CID 170951014

IUPAC(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3[nH]c(CN4CC(CF)C4)cc3c2)N1CC(F)(F)C(F)F
InChIInChI=1S/C28H29F5N4/c1-16-8-22-21-4-2-3-5-24(21)35-25(22)26(37(16)15-28(32,33)27(30)31)18-6-7-23-19(9-18)10-20(34-23)14-36-12-17(11-29)13-36/h2-7,9-10,16-17,26-27,34-35H,8,11-15H2,1H3/t16-,26-/m1/s1
InChIKeyKMCLCSYLDSVSSJ-AKJBCIBTSA-N
MW516.56 g/mol
LogP6.29
Rot. Bonds7

About (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 170951014) has the molecular formula C28H29F5N4 and a molecular weight of 516.56 g/mol. Its IUPAC name is (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID170951014
Molecular FormulaC28H29F5N4
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Name(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3[nH]c(CN4CC(CF)C4)cc3c2)N1CC(F)(F)C(F)F
InChIInChI=1S/C28H29F5N4/c1-16-8-22-21-4-2-3-5-24(21)35-25(22)26(37(16)15-28(32,33)27(30)31)18-6-7-23-19(9-18)10-20(34-23)14-36-12-17(11-29)13-36/h2-7,9-10,16-17,26-27,34-35H,8,11-15H2,1H3/t16-,26-/m1/s1
InChIKeyKMCLCSYLDSVSSJ-AKJBCIBTSA-N
XLogP6.29
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
CID 170951144
(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170951215
[5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol
CID 170951109
6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 170951197
2-[(3-fluoroazetidin-1-yl)methyl]-1H-indole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170951137
(1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 155475489
(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 146603037
(1R,3R)-1-[2,6-difluoro-4-[(E)-3-[3-(fluoromethyl)azetidin-1-yl]prop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410666
3-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121410633
4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline
CID 164855410
2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole
CID 170951190
3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol
CID 155475510

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 170951014) is (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3[nH]c(CN4CC(CF)C4)cc3c2)N1CC(F)(F)C(F)F.
What is the InChIKey of (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is KMCLCSYLDSVSSJ-AKJBCIBTSA-N. The full InChI is InChI=1S/C28H29F5N4/c1-16-8-22-21-4-2-3-5-24(21)35-25(22)26(37(16)15-28(32,33)27(30)31)18-6-7-23-19(9-18)10-20(34-23)14-36-12-17(11-29)13-36/h2-7,9-10,16-17,26-27,34-35H,8,11-15H2,1H3/t16-,26-/m1/s1.
What are the key properties of (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 516.56 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-3-methyl-2-(2,2,3,3-tetrafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 170951014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).