3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine

C25H30F4N4O2 — CID 135277167

IUPAC3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine
SMILESCOc1ncc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C25H30F4N4O2/c1-16-12-19-18-6-3-4-7-21(18)32-22(19)23(33(16)15-25(27,28)29)20-13-17(14-31-24(20)34-2)35-11-10-30-9-5-8-26/h3-4,6-7,13-14,16,23,30,32H,5,8-12,15H2,1-2H3/t16-,23-/m1/s1
InChIKeyLPYNBSIKESUTGC-WAIKUNEKSA-N
MW494.53 g/mol
LogP4.80
Rot. Bonds10

About 3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine

3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine (PubChem CID 135277167) has the molecular formula C25H30F4N4O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-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-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine
PubChem CID135277167
Molecular FormulaC25H30F4N4O2
Molecular Weight494.53 g/mol
Exact Mass494.23
IUPAC Name3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine
SMILESCOc1ncc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C25H30F4N4O2/c1-16-12-19-18-6-3-4-7-21(18)32-22(19)23(33(16)15-25(27,28)29)20-13-17(14-31-24(20)34-2)35-11-10-30-9-5-8-26/h3-4,6-7,13-14,16,23,30,32H,5,8-12,15H2,1-2H3/t16-,23-/m1/s1
InChIKeyLPYNBSIKESUTGC-WAIKUNEKSA-N
XLogP4.80
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.80
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'}

Analyze 3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-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-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine (CID 135277167) is 3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-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-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-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-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine is COc1ncc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F.
What is the InChIKey of 3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine?
The InChIKey is LPYNBSIKESUTGC-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H30F4N4O2/c1-16-12-19-18-6-3-4-7-21(18)32-22(19)23(33(16)15-25(27,28)29)20-13-17(14-31-24(20)34-2)35-11-10-30-9-5-8-26/h3-4,6-7,13-14,16,23,30,32H,5,8-12,15H2,1-2H3/t16-,23-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine?
3-fluoro-N-[2-[[6-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine has a molecular weight of 494.53 g/mol, XLogP of 4.80, 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-methoxy-5-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethyl]propan-1-amine is sourced from PubChem (CID 135277167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).