3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid

C27H32F3N3O3 — CID 135277202

IUPAC3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
SMILESCc1c(OCCN(C)CCCF)ccc(F)c1C1c2[nH]c3ccc(F)cc3c2CCN1CCC(=O)O
InChIInChI=1S/C27H32F3N3O3/c1-17-23(36-15-14-32(2)11-3-10-28)7-5-21(30)25(17)27-26-19(8-12-33(27)13-9-24(34)35)20-16-18(29)4-6-22(20)31-26/h4-7,16,27,31H,3,8-15H2,1-2H3,(H,34,35)
InChIKeyJRTMUPQXZHSCBS-UHFFFAOYSA-N
MW503.57 g/mol
LogP4.85
Rot. Bonds11

About 3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid

3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid (PubChem CID 135277202) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
PubChem CID135277202
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
SMILESCc1c(OCCN(C)CCCF)ccc(F)c1C1c2[nH]c3ccc(F)cc3c2CCN1CCC(=O)O
InChIInChI=1S/C27H32F3N3O3/c1-17-23(36-15-14-32(2)11-3-10-28)7-5-21(30)25(17)27-26-19(8-12-33(27)13-9-24(34)35)20-16-18(29)4-6-22(20)31-26/h4-7,16,27,31H,3,8-15H2,1-2H3,(H,34,35)
InChIKeyJRTMUPQXZHSCBS-UHFFFAOYSA-N
XLogP4.85
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
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'}

Analyze 3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The IUPAC name of 3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid (CID 135277202) is 3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The canonical SMILES for 3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid is Cc1c(OCCN(C)CCCF)ccc(F)c1C1c2[nH]c3ccc(F)cc3c2CCN1CCC(=O)O.
What is the InChIKey of 3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The InChIKey is JRTMUPQXZHSCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-17-23(36-15-14-32(2)11-3-10-28)7-5-21(30)25(17)27-26-19(8-12-33(27)13-9-24(34)35)20-16-18(29)4-6-22(20)31-26/h4-7,16,27,31H,3,8-15H2,1-2H3,(H,34,35).
What are the key properties of 3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid has a molecular weight of 503.57 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid is sourced from PubChem (CID 135277202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).