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

C27H32F3N3O2 — CID 134199579

IUPAC3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cc2F)N1CC1(F)COC1
InChIInChI=1S/C27H32F3N3O2/c1-18-13-22-20-5-2-3-6-24(20)32-25(22)26(33(18)15-27(30)16-34-17-27)21-8-7-19(14-23(21)29)35-12-11-31-10-4-9-28/h2-3,5-8,14,18,26,31-32H,4,9-13,15-17H2,1H3/t18-,26-/m1/s1
InChIKeyNYEDQYIZMHAQHK-WXTAPIANSA-N
MW487.57 g/mol
LogP4.71
Rot. Bonds10

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

3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine (PubChem CID 134199579) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
PubChem CID134199579
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cc2F)N1CC1(F)COC1
InChIInChI=1S/C27H32F3N3O2/c1-18-13-22-20-5-2-3-6-24(20)32-25(22)26(33(18)15-27(30)16-34-17-27)21-8-7-19(14-23(21)29)35-12-11-31-10-4-9-28/h2-3,5-8,14,18,26,31-32H,4,9-13,15-17H2,1H3/t18-,26-/m1/s1
InChIKeyNYEDQYIZMHAQHK-WXTAPIANSA-N
XLogP4.71
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine (CID 134199579) is 3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cc2F)N1CC1(F)COC1.
What is the InChIKey of 3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine?
The InChIKey is NYEDQYIZMHAQHK-WXTAPIANSA-N. The full InChI is InChI=1S/C27H32F3N3O2/c1-18-13-22-20-5-2-3-6-24(20)32-25(22)26(33(18)15-27(30)16-34-17-27)21-8-7-19(14-23(21)29)35-12-11-31-10-4-9-28/h2-3,5-8,14,18,26,31-32H,4,9-13,15-17H2,1H3/t18-,26-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine?
3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine has a molecular weight of 487.57 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine is sourced from PubChem (CID 134199579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).