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

C24H28F3N3O — CID 175770457

IUPAC3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine
SMILESCc1c(OCCNCCC(F)F)ccc(F)c1C1(C)Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C24H28F3N3O/c1-15-21(31-12-11-28-10-9-22(26)27)8-7-18(25)23(15)24(2)13-17-16-5-3-4-6-19(16)30-20(17)14-29-24/h3-8,22,28-30H,9-14H2,1-2H3
InChIKeyPEEYCZAUIPPKRQ-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.80
Rot. Bonds8

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

3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine (PubChem CID 175770457) has the molecular formula C24H28F3N3O and a molecular weight of 431.50 g/mol. Its IUPAC name is 3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine.

Molecular Properties

Compound Name3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine
PubChem CID175770457
Molecular FormulaC24H28F3N3O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine
SMILESCc1c(OCCNCCC(F)F)ccc(F)c1C1(C)Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C24H28F3N3O/c1-15-21(31-12-11-28-10-9-22(26)27)8-7-18(25)23(15)24(2)13-17-16-5-3-4-6-19(16)30-20(17)14-29-24/h3-8,22,28-30H,9-14H2,1-2H3
InChIKeyPEEYCZAUIPPKRQ-UHFFFAOYSA-N
XLogP4.80
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.80
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine?
The IUPAC name of 3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine (CID 175770457) is 3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine.
What is the SMILES notation for 3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine?
The canonical SMILES for 3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine is Cc1c(OCCNCCC(F)F)ccc(F)c1C1(C)Cc2c([nH]c3ccccc23)CN1.
What is the InChIKey of 3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine?
The InChIKey is PEEYCZAUIPPKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O/c1-15-21(31-12-11-28-10-9-22(26)27)8-7-18(25)23(15)24(2)13-17-16-5-3-4-6-19(16)30-20(17)14-29-24/h3-8,22,28-30H,9-14H2,1-2H3.
What are the key properties of 3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine?
3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine has a molecular weight of 431.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine is sourced from PubChem (CID 175770457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).