N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine

C26H30F5N3O — CID 134192605

IUPACN-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1C[C@H](F)CF
InChIInChI=1S/C26H30F5N3O/c1-16-11-20-19-5-2-3-6-23(19)33-25(20)26(34(16)15-17(29)14-28)24-21(30)12-18(13-22(24)31)35-10-9-32-8-4-7-27/h2-3,5-6,12-13,16-17,26,32-33H,4,7-11,14-15H2,1H3/t16-,17-,26-/m1/s1
InChIKeyBLUQOUAMBBCHSV-COLOXBMXSA-N
MW495.54 g/mol
LogP5.42
Rot. Bonds11

About N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine

N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine (PubChem CID 134192605) has the molecular formula C26H30F5N3O and a molecular weight of 495.54 g/mol. Its IUPAC name is N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
PubChem CID134192605
Molecular FormulaC26H30F5N3O
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC NameN-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1C[C@H](F)CF
InChIInChI=1S/C26H30F5N3O/c1-16-11-20-19-5-2-3-6-23(19)33-25(20)26(34(16)15-17(29)14-28)24-21(30)12-18(13-22(24)31)35-10-9-32-8-4-7-27/h2-3,5-6,12-13,16-17,26,32-33H,4,7-11,14-15H2,1H3/t16-,17-,26-/m1/s1
InChIKeyBLUQOUAMBBCHSV-COLOXBMXSA-N
XLogP5.42
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.42
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 N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine with MolForge

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Related Compounds

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US10221173, Example 45
CID 135277061

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine (CID 134192605) is N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1C[C@H](F)CF.
What is the InChIKey of N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?
The InChIKey is BLUQOUAMBBCHSV-COLOXBMXSA-N. The full InChI is InChI=1S/C26H30F5N3O/c1-16-11-20-19-5-2-3-6-23(19)33-25(20)26(34(16)15-17(29)14-28)24-21(30)12-18(13-22(24)31)35-10-9-32-8-4-7-27/h2-3,5-6,12-13,16-17,26,32-33H,4,7-11,14-15H2,1H3/t16-,17-,26-/m1/s1.
What are the key properties of N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?
N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine has a molecular weight of 495.54 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(1R,3R)-2-[(2S)-2,3-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 134192605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).