2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine

C28H35F4N3O — CID 134199625

IUPAC2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine
SMILESCC(CNCCCF)Oc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C28H35F4N3O/c1-17-12-21-20-8-5-6-9-24(20)34-26(21)27(35(17)16-28(3,4)32)25-22(30)13-19(14-23(25)31)36-18(2)15-33-11-7-10-29/h5-6,8-9,13-14,17-18,27,33-34H,7,10-12,15-16H2,1-4H3/t17-,18?,27-/m1/s1
InChIKeyHAYJEUZBKUSKAT-VZIYBIKRSA-N
MW505.60 g/mol
LogP6.25
Rot. Bonds10

About 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine

2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine (PubChem CID 134199625) has the molecular formula C28H35F4N3O and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine
PubChem CID134199625
Molecular FormulaC28H35F4N3O
Molecular Weight505.60 g/mol
Exact Mass505.27
IUPAC Name2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine
SMILESCC(CNCCCF)Oc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C28H35F4N3O/c1-17-12-21-20-8-5-6-9-24(20)34-26(21)27(35(17)16-28(3,4)32)25-22(30)13-19(14-23(25)31)36-18(2)15-33-11-7-10-29/h5-6,8-9,13-14,17-18,27,33-34H,7,10-12,15-16H2,1-4H3/t17-,18?,27-/m1/s1
InChIKeyHAYJEUZBKUSKAT-VZIYBIKRSA-N
XLogP6.25
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine with MolForge

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Related Compounds

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PF9601N
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7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
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(1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
CID 121410578
US10221173, Example 45
CID 135277061
2-[5-(Benzyloxy)-2-methyl-1H-indol-3-YL]ethanamine hydrochloride
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(+-)-Tetrahydroharmine
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(S)-carazolol
CID 13023332

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine?
The IUPAC name of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine (CID 134199625) is 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine.
What is the SMILES notation for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine?
The canonical SMILES for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine is CC(CNCCCF)Oc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.
What is the InChIKey of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine?
The InChIKey is HAYJEUZBKUSKAT-VZIYBIKRSA-N. The full InChI is InChI=1S/C28H35F4N3O/c1-17-12-21-20-8-5-6-9-24(20)34-26(21)27(35(17)16-28(3,4)32)25-22(30)13-19(14-23(25)31)36-18(2)15-33-11-7-10-29/h5-6,8-9,13-14,17-18,27,33-34H,7,10-12,15-16H2,1-4H3/t17-,18?,27-/m1/s1.
What are the key properties of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine?
2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine has a molecular weight of 505.60 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-(3-fluoropropyl)propan-1-amine is sourced from PubChem (CID 134199625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).