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

C29H36F3N3O3 — CID 135343554

IUPAC(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESCc1c(OCCN(C)CCCF)ccc(F)c1[C@@H]1c2[nH]c3ccc(F)cc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIInChI=1S/C29H36F3N3O3/c1-17(29(36)37)16-35-18(2)14-22-21-15-20(31)6-8-24(21)33-27(22)28(35)26-19(3)25(9-7-23(26)32)38-13-12-34(4)11-5-10-30/h6-9,15,17-18,28,33H,5,10-14,16H2,1-4H3,(H,36,37)/t17-,18-,28-/m1/s1
InChIKeyJGCBBJPNCBOABY-JAGNJQOISA-N
MW531.62 g/mol
LogP5.48
Rot. Bonds11

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

(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (PubChem CID 135343554) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
PubChem CID135343554
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Name(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESCc1c(OCCN(C)CCCF)ccc(F)c1[C@@H]1c2[nH]c3ccc(F)cc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIInChI=1S/C29H36F3N3O3/c1-17(29(36)37)16-35-18(2)14-22-21-15-20(31)6-8-24(21)33-27(22)28(35)26-19(3)25(9-7-23(26)32)38-13-12-34(4)11-5-10-30/h6-9,15,17-18,28,33H,5,10-14,16H2,1-4H3,(H,36,37)/t17-,18-,28-/m1/s1
InChIKeyJGCBBJPNCBOABY-JAGNJQOISA-N
XLogP5.48
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (CID 135343554) is (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is Cc1c(OCCN(C)CCCF)ccc(F)c1[C@@H]1c2[nH]c3ccc(F)cc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The InChIKey is JGCBBJPNCBOABY-JAGNJQOISA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-17(29(36)37)16-35-18(2)14-22-21-15-20(31)6-8-24(21)33-27(22)28(35)26-19(3)25(9-7-23(26)32)38-13-12-34(4)11-5-10-30/h6-9,15,17-18,28,33H,5,10-14,16H2,1-4H3,(H,36,37)/t17-,18-,28-/m1/s1.
What are the key properties of (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid has a molecular weight of 531.62 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135343554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).