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

C26H34F2N4O — CID 134199581

IUPAC3-fluoro-N-[2-[[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-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)N1CC(C)(C)F
InChIInChI=1S/C26H34F2N4O/c1-18-15-21-20-7-4-5-8-22(20)31-24(21)25(32(18)17-26(2,3)28)23-10-9-19(16-30-23)33-14-13-29-12-6-11-27/h4-5,7-10,16,18,25,29,31H,6,11-15,17H2,1-3H3/t18-,25-/m1/s1
InChIKeyXOOBPJQJFCYHBS-IQGLISFBSA-N
MW456.58 g/mol
LogP4.97
Rot. Bonds10

About 3-fluoro-N-[2-[[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-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-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine (PubChem CID 134199581) has the molecular formula C26H34F2N4O and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-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-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine
PubChem CID134199581
Molecular FormulaC26H34F2N4O
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Name3-fluoro-N-[2-[[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-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)N1CC(C)(C)F
InChIInChI=1S/C26H34F2N4O/c1-18-15-21-20-7-4-5-8-22(20)31-24(21)25(32(18)17-26(2,3)28)23-10-9-19(16-30-23)33-14-13-29-12-6-11-27/h4-5,7-10,16,18,25,29,31H,6,11-15,17H2,1-3H3/t18-,25-/m1/s1
InChIKeyXOOBPJQJFCYHBS-IQGLISFBSA-N
XLogP4.97
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.97
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-[[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-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-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine (CID 134199581) is 3-fluoro-N-[2-[[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-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-(2-fluoro-2-methylpropyl)-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-(2-fluoro-2-methylpropyl)-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)N1CC(C)(C)F.
What is the InChIKey of 3-fluoro-N-[2-[[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine?
The InChIKey is XOOBPJQJFCYHBS-IQGLISFBSA-N. The full InChI is InChI=1S/C26H34F2N4O/c1-18-15-21-20-7-4-5-8-22(20)31-24(21)25(32(18)17-26(2,3)28)23-10-9-19(16-30-23)33-14-13-29-12-6-11-27/h4-5,7-10,16,18,25,29,31H,6,11-15,17H2,1-3H3/t18-,25-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-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-(2-fluoro-2-methylpropyl)-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 456.58 g/mol, XLogP of 4.97, 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-[[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-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 134199581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).