N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine

C27H31F4N3O2 — CID 134199570

IUPACN-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1CC1(F)COC1
InChIInChI=1S/C27H31F4N3O2/c1-17-11-20-19-5-2-3-6-23(19)33-25(20)26(34(17)14-27(31)15-35-16-27)24-21(29)12-18(13-22(24)30)36-10-9-32-8-4-7-28/h2-3,5-6,12-13,17,26,32-33H,4,7-11,14-16H2,1H3/t17-,26-/m1/s1
InChIKeyZSKQWKHUYNQALT-WGDIFIGCSA-N
MW505.56 g/mol
LogP4.85
Rot. Bonds10

About N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine

N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine (PubChem CID 134199570) has the molecular formula C27H31F4N3O2 and a molecular weight of 505.56 g/mol. Its IUPAC name is N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
PubChem CID134199570
Molecular FormulaC27H31F4N3O2
Molecular Weight505.56 g/mol
Exact Mass505.24
IUPAC NameN-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1CC1(F)COC1
InChIInChI=1S/C27H31F4N3O2/c1-17-11-20-19-5-2-3-6-23(19)33-25(20)26(34(17)14-27(31)15-35-16-27)24-21(29)12-18(13-22(24)30)36-10-9-32-8-4-7-28/h2-3,5-6,12-13,17,26,32-33H,4,7-11,14-16H2,1H3/t17-,26-/m1/s1
InChIKeyZSKQWKHUYNQALT-WGDIFIGCSA-N
XLogP4.85
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.85
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 N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine (CID 134199570) is N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1CC1(F)COC1.
What is the InChIKey of N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The InChIKey is ZSKQWKHUYNQALT-WGDIFIGCSA-N. The full InChI is InChI=1S/C27H31F4N3O2/c1-17-11-20-19-5-2-3-6-23(19)33-25(20)26(34(17)14-27(31)15-35-16-27)24-21(29)12-18(13-22(24)30)36-10-9-32-8-4-7-28/h2-3,5-6,12-13,17,26,32-33H,4,7-11,14-16H2,1H3/t17-,26-/m1/s1.
What are the key properties of N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine has a molecular weight of 505.56 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 134199570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).