3-fluoro-N-[2-[[4-methyl-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

C25H30F4N4O — CID 135343730

IUPAC3-fluoro-N-[2-[[4-methyl-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
SMILESCc1c(OCCNCCCF)cncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C25H30F4N4O/c1-16-12-19-18-6-3-4-7-21(18)32-23(19)24(33(16)15-25(27,28)29)20-13-31-14-22(17(20)2)34-11-10-30-9-5-8-26/h3-4,6-7,13-14,16,24,30,32H,5,8-12,15H2,1-2H3/t16-,24-/m1/s1
InChIKeyZUPWETAMZUYNQX-VOIUYBSRSA-N
MW478.53 g/mol
LogP5.10
Rot. Bonds9

About 3-fluoro-N-[2-[[4-methyl-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-[[4-methyl-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 135343730) has the molecular formula C25H30F4N4O and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[4-methyl-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-[[4-methyl-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 CID135343730
Molecular FormulaC25H30F4N4O
Molecular Weight478.53 g/mol
Exact Mass478.24
IUPAC Name3-fluoro-N-[2-[[4-methyl-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
SMILESCc1c(OCCNCCCF)cncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C25H30F4N4O/c1-16-12-19-18-6-3-4-7-21(18)32-23(19)24(33(16)15-25(27,28)29)20-13-31-14-22(17(20)2)34-11-10-30-9-5-8-26/h3-4,6-7,13-14,16,24,30,32H,5,8-12,15H2,1-2H3/t16-,24-/m1/s1
InChIKeyZUPWETAMZUYNQX-VOIUYBSRSA-N
XLogP5.10
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.10
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'}

Analyze 3-fluoro-N-[2-[[4-methyl-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-[[4-methyl-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-[[4-methyl-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 135343730) is 3-fluoro-N-[2-[[4-methyl-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-[[4-methyl-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-[[4-methyl-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 Cc1c(OCCNCCCF)cncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F.
What is the InChIKey of 3-fluoro-N-[2-[[4-methyl-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 ZUPWETAMZUYNQX-VOIUYBSRSA-N. The full InChI is InChI=1S/C25H30F4N4O/c1-16-12-19-18-6-3-4-7-21(18)32-23(19)24(33(16)15-25(27,28)29)20-13-31-14-22(17(20)2)34-11-10-30-9-5-8-26/h3-4,6-7,13-14,16,24,30,32H,5,8-12,15H2,1-2H3/t16-,24-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[[4-methyl-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-[[4-methyl-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 478.53 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[4-methyl-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 135343730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).