N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine

C25H30F3N3O — CID 134199586

IUPACN-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cc2)N1CC(F)F
InChIInChI=1S/C25H30F3N3O/c1-17-15-21-20-5-2-3-6-22(20)30-24(21)25(31(17)16-23(27)28)18-7-9-19(10-8-18)32-14-13-29-12-4-11-26/h2-3,5-10,17,23,25,29-30H,4,11-16H2,1H3/t17-,25-/m1/s1
InChIKeyALCDVOAZVZNCMU-CRICUBBOSA-N
MW445.53 g/mol
LogP5.10
Rot. Bonds10

About N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine

N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine (PubChem CID 134199586) has the molecular formula C25H30F3N3O and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
PubChem CID134199586
Molecular FormulaC25H30F3N3O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC NameN-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cc2)N1CC(F)F
InChIInChI=1S/C25H30F3N3O/c1-17-15-21-20-5-2-3-6-22(20)30-24(21)25(31(17)16-23(27)28)18-7-9-19(10-8-18)32-14-13-29-12-4-11-26/h2-3,5-10,17,23,25,29-30H,4,11-16H2,1H3/t17-,25-/m1/s1
InChIKeyALCDVOAZVZNCMU-CRICUBBOSA-N
XLogP5.10
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine (CID 134199586) is N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cc2)N1CC(F)F.
What is the InChIKey of N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The InChIKey is ALCDVOAZVZNCMU-CRICUBBOSA-N. The full InChI is InChI=1S/C25H30F3N3O/c1-17-15-21-20-5-2-3-6-22(20)30-24(21)25(31(17)16-23(27)28)18-7-9-19(10-8-18)32-14-13-29-12-4-11-26/h2-3,5-10,17,23,25,29-30H,4,11-16H2,1H3/t17-,25-/m1/s1.
What are the key properties of N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine has a molecular weight of 445.53 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 134199586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).