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

C28H35F2N3O3 — CID 135277138

IUPAC3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine
SMILESCOc1c(OCCNCCCF)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIInChI=1S/C28H35F2N3O3/c1-19-15-22-20-7-3-4-9-23(20)32-25(22)26(33(19)16-28(30)17-35-18-28)21-8-5-10-24(27(21)34-2)36-14-13-31-12-6-11-29/h3-5,7-10,19,26,31-32H,6,11-18H2,1-2H3/t19-,26-/m1/s1
InChIKeyHAOCZFGTCUQABN-NIYFSFCBSA-N
MW499.60 g/mol
LogP4.58
Rot. Bonds11

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

3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine (PubChem CID 135277138) has the molecular formula C28H35F2N3O3 and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine
PubChem CID135277138
Molecular FormulaC28H35F2N3O3
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine
SMILESCOc1c(OCCNCCCF)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIInChI=1S/C28H35F2N3O3/c1-19-15-22-20-7-3-4-9-23(20)32-25(22)26(33(19)16-28(30)17-35-18-28)21-8-5-10-24(27(21)34-2)36-14-13-31-12-6-11-29/h3-5,7-10,19,26,31-32H,6,11-18H2,1-2H3/t19-,26-/m1/s1
InChIKeyHAOCZFGTCUQABN-NIYFSFCBSA-N
XLogP4.58
TPSA58.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.58
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-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine (CID 135277138) is 3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine is COc1c(OCCNCCCF)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1.
What is the InChIKey of 3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine?
The InChIKey is HAOCZFGTCUQABN-NIYFSFCBSA-N. The full InChI is InChI=1S/C28H35F2N3O3/c1-19-15-22-20-7-3-4-9-23(20)32-25(22)26(33(19)16-28(30)17-35-18-28)21-8-5-10-24(27(21)34-2)36-14-13-31-12-6-11-29/h3-5,7-10,19,26,31-32H,6,11-18H2,1-2H3/t19-,26-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine?
3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine has a molecular weight of 499.60 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]propan-1-amine is sourced from PubChem (CID 135277138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).