(2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

C28H36F2N4O3 — CID 135343819

IUPAC(2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESCc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIInChI=1S/C28H36F2N4O3/c1-17(28(35)36)16-34-18(2)14-21-20-8-5-6-9-23(20)32-25(21)26(34)24-19(3)27(31-15-22(24)30)37-13-12-33(4)11-7-10-29/h5-6,8-9,15,17-18,26,32H,7,10-14,16H2,1-4H3,(H,35,36)/t17-,18+,26+/m0/s1
InChIKeyWXZYOKABAPSHMB-CUAXAMRHSA-N
MW514.62 g/mol
LogP4.74
Rot. Bonds11

About (2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

(2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (PubChem CID 135343819) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is (2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
PubChem CID135343819
Molecular FormulaC28H36F2N4O3
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Name(2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESCc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIInChI=1S/C28H36F2N4O3/c1-17(28(35)36)16-34-18(2)14-21-20-8-5-6-9-23(20)32-25(21)26(34)24-19(3)27(31-15-22(24)30)37-13-12-33(4)11-7-10-29/h5-6,8-9,15,17-18,26,32H,7,10-14,16H2,1-4H3,(H,35,36)/t17-,18+,26+/m0/s1
InChIKeyWXZYOKABAPSHMB-CUAXAMRHSA-N
XLogP4.74
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (CID 135343819) is (2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O.
What is the InChIKey of (2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The InChIKey is WXZYOKABAPSHMB-CUAXAMRHSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-17(28(35)36)16-34-18(2)14-21-20-8-5-6-9-23(20)32-25(21)26(34)24-19(3)27(31-15-22(24)30)37-13-12-33(4)11-7-10-29/h5-6,8-9,15,17-18,26,32H,7,10-14,16H2,1-4H3,(H,35,36)/t17-,18+,26+/m0/s1.
What are the key properties of (2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
(2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid has a molecular weight of 514.62 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135343819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).