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

C26H32F3N3O2 — CID 135277092

IUPACN-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine
SMILESCOc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C26H32F3N3O2/c1-17-14-20-19-6-3-4-7-22(19)31-25(20)26(32(17)16-24(28)29)21-15-18(8-9-23(21)33-2)34-13-12-30-11-5-10-27/h3-4,6-9,15,17,24,26,30-31H,5,10-14,16H2,1-2H3/t17-,26-/m1/s1
InChIKeyHLEVNGBZPKFBLQ-WGDIFIGCSA-N
MW475.56 g/mol
LogP5.11
Rot. Bonds11

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

N-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine (PubChem CID 135277092) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine
PubChem CID135277092
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC NameN-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine
SMILESCOc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C26H32F3N3O2/c1-17-14-20-19-6-3-4-7-22(19)31-25(20)26(32(17)16-24(28)29)21-15-18(8-9-23(21)33-2)34-13-12-30-11-5-10-27/h3-4,6-9,15,17,24,26,30-31H,5,10-14,16H2,1-2H3/t17-,26-/m1/s1
InChIKeyHLEVNGBZPKFBLQ-WGDIFIGCSA-N
XLogP5.11
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.11
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-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine (CID 135277092) is N-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine is COc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F.
What is the InChIKey of N-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine?
The InChIKey is HLEVNGBZPKFBLQ-WGDIFIGCSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-17-14-20-19-6-3-4-7-22(19)31-25(20)26(32(17)16-24(28)29)21-15-18(8-9-23(21)33-2)34-13-12-30-11-5-10-27/h3-4,6-9,15,17,24,26,30-31H,5,10-14,16H2,1-2H3/t17-,26-/m1/s1.
What are the key properties of N-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine?
N-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine has a molecular weight of 475.56 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 135277092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).