3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine

C26H32F2N4O2 — CID 134199582

IUPAC3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cn2)N1CC1(F)COC1
InChIInChI=1S/C26H32F2N4O2/c1-18-13-21-20-5-2-3-6-22(20)31-24(21)25(32(18)15-26(28)16-33-17-26)23-8-7-19(14-30-23)34-12-11-29-10-4-9-27/h2-3,5-8,14,18,25,29,31H,4,9-13,15-17H2,1H3/t18-,25-/m1/s1
InChIKeyOYBRGJILFLZCQB-IQGLISFBSA-N
MW470.56 g/mol
LogP3.97
Rot. Bonds10

About 3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine

3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine (PubChem CID 134199582) has the molecular formula C26H32F2N4O2 and a molecular weight of 470.56 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine
PubChem CID134199582
Molecular FormulaC26H32F2N4O2
Molecular Weight470.56 g/mol
Exact Mass470.25
IUPAC Name3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cn2)N1CC1(F)COC1
InChIInChI=1S/C26H32F2N4O2/c1-18-13-21-20-5-2-3-6-22(20)31-24(21)25(32(18)15-26(28)16-33-17-26)23-8-7-19(14-30-23)34-12-11-29-10-4-9-27/h2-3,5-8,14,18,25,29,31H,4,9-13,15-17H2,1H3/t18-,25-/m1/s1
InChIKeyOYBRGJILFLZCQB-IQGLISFBSA-N
XLogP3.97
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine (CID 134199582) is 3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cn2)N1CC1(F)COC1.
What is the InChIKey of 3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine?
The InChIKey is OYBRGJILFLZCQB-IQGLISFBSA-N. The full InChI is InChI=1S/C26H32F2N4O2/c1-18-13-21-20-5-2-3-6-22(20)31-24(21)25(32(18)15-26(28)16-33-17-26)23-8-7-19(14-30-23)34-12-11-29-10-4-9-27/h2-3,5-8,14,18,25,29,31H,4,9-13,15-17H2,1H3/t18-,25-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine?
3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine has a molecular weight of 470.56 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[6-[(1S,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine is sourced from PubChem (CID 134199582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).