(2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid

C30H39FN2O3 — CID 147674446

About (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid

(2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (PubChem CID 147674446) has the molecular formula C30H39FN2O3 and a molecular weight of 494.65 g/mol. Its IUPAC name is (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
• PubChem CID: 147674446
• Molecular Formula: C30H39FN2O3
• Molecular Weight: 494.65 g/mol
• Exact Mass: 494.29
• IUPAC Name: (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
• SMILES: CCCCNCCOc1ccc(F)c([C@@H]2C3=C(C[C@@H](C)N2C[C@H](C)C(=O)O)c2ccccc2C3)c1C
• InChI: InChI=1S/C30H39FN2O3/c1-5-6-13-32-14-15-36-27-12-11-26(31)28(21(27)4)29-25-17-22-9-7-8-10-23(22)24(25)16-20(3)33(29)18-19(2)30(34)35/h7-12,19-20,29,32H,5-6,13-18H2,1-4H3,(H,34,35)/t19-,20+,29-/m0/s1
• InChIKey: GNWOCLLIANWKAF-LNIFMVABSA-N
• XLogP: 5.77
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (CID 147674446) is (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid is CCCCNCCOc1ccc(F)c([C@@H]2C3=C(C[C@@H](C)N2C[C@H](C)C(=O)O)c2ccccc2C3)c1C.

What is the InChIKey of (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

The InChIKey is GNWOCLLIANWKAF-LNIFMVABSA-N. The full InChI is InChI=1S/C30H39FN2O3/c1-5-6-13-32-14-15-36-27-12-11-26(31)28(21(27)4)29-25-17-22-9-7-8-10-23(22)24(25)16-20(3)33(29)18-19(2)30(34)35/h7-12,19-20,29,32H,5-6,13-18H2,1-4H3,(H,34,35)/t19-,20+,29-/m0/s1.

What are the key properties of (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

(2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid has a molecular weight of 494.65 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 147674446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).