(2S)-3-[(1R,3R)-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

C29H37F2N3O3 — CID 135343702

IUPAC(2S)-3-[(1R,3R)-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]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIInChI=1S/C29H37F2N3O3/c1-18(29(35)36)17-34-19(2)16-22-21-8-5-6-9-24(21)32-27(22)28(34)26-20(3)25(11-10-23(26)31)37-15-14-33(4)13-7-12-30/h5-6,8-11,18-19,28,32H,7,12-17H2,1-4H3,(H,35,36)/t18-,19+,28+/m0/s1
InChIKeyOUWDZJIZWQEYKX-DORSKGMSSA-N
MW513.63 g/mol
LogP5.34
Rot. Bonds11

About (2S)-3-[(1R,3R)-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

(2S)-3-[(1R,3R)-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 135343702) has the molecular formula C29H37F2N3O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is (2S)-3-[(1R,3R)-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(2S)-3-[(1R,3R)-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 CID135343702
Molecular FormulaC29H37F2N3O3
Molecular Weight513.63 g/mol
Exact Mass513.28
IUPAC Name(2S)-3-[(1R,3R)-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]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIInChI=1S/C29H37F2N3O3/c1-18(29(35)36)17-34-19(2)16-22-21-8-5-6-9-24(21)32-27(22)28(34)26-20(3)25(11-10-23(26)31)37-15-14-33(4)13-7-12-30/h5-6,8-11,18-19,28,32H,7,12-17H2,1-4H3,(H,35,36)/t18-,19+,28+/m0/s1
InChIKeyOUWDZJIZWQEYKX-DORSKGMSSA-N
XLogP5.34
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[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 (2S)-3-[(1R,3R)-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 135343702) is (2S)-3-[(1R,3R)-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 (2S)-3-[(1R,3R)-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 (2S)-3-[(1R,3R)-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]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O.
What is the InChIKey of (2S)-3-[(1R,3R)-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 OUWDZJIZWQEYKX-DORSKGMSSA-N. The full InChI is InChI=1S/C29H37F2N3O3/c1-18(29(35)36)17-34-19(2)16-22-21-8-5-6-9-24(21)32-27(22)28(34)26-20(3)25(11-10-23(26)31)37-15-14-33(4)13-7-12-30/h5-6,8-11,18-19,28,32H,7,12-17H2,1-4H3,(H,35,36)/t18-,19+,28+/m0/s1.
What are the key properties of (2S)-3-[(1R,3R)-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?
(2S)-3-[(1R,3R)-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 513.63 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R,3R)-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 135343702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).