(2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid

C37H43FN2O4 — CID 171845797

About (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid

(2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid (PubChem CID 171845797) has the molecular formula C37H43FN2O4 and a molecular weight of 598.76 g/mol. Its IUPAC name is (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid
• PubChem CID: 171845797
• Molecular Formula: C37H43FN2O4
• Molecular Weight: 598.76 g/mol
• Exact Mass: 598.32
• IUPAC Name: (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid
• SMILES: Cc1c(Cc2ccc(F)c(O[C@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2n1CC1CCC1
• InChI: InChI=1S/C37H43FN2O4/c1-22(27-11-14-29(15-12-27)37(4,5)6)39-35(41)28-13-16-30-31(23(2)40(33(30)20-28)21-25-8-7-9-25)18-26-10-17-32(38)34(19-26)44-24(3)36(42)43/h10-17,19-20,22,24-25H,7-9,18,21H2,1-6H3,(H,39,41)(H,42,43)/t22-,24+/m0/s1
• InChIKey: GAUUBZYBLDHQRL-LADGPHEKSA-N
• XLogP: 8.12
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.76
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid?

The IUPAC name of (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid (CID 171845797) is (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid is Cc1c(Cc2ccc(F)c(O[C@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2n1CC1CCC1.

What is the InChIKey of (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid?

The InChIKey is GAUUBZYBLDHQRL-LADGPHEKSA-N. The full InChI is InChI=1S/C37H43FN2O4/c1-22(27-11-14-29(15-12-27)37(4,5)6)39-35(41)28-13-16-30-31(23(2)40(33(30)20-28)21-25-8-7-9-25)18-26-10-17-32(38)34(19-26)44-24(3)36(42)43/h10-17,19-20,22,24-25H,7-9,18,21H2,1-6H3,(H,39,41)(H,42,43)/t22-,24+/m0/s1.

What are the key properties of (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid?

(2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid has a molecular weight of 598.76 g/mol, XLogP of 8.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid is sourced from PubChem (CID 171845797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).