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

C37H43ClN2O4 — CID 171845587

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

(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid (PubChem CID 171845587) has the molecular formula C37H43ClN2O4 and a molecular weight of 615.21 g/mol. Its IUPAC name is (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid
• PubChem CID: 171845587
• Molecular Formula: C37H43ClN2O4
• Molecular Weight: 615.21 g/mol
• Exact Mass: 614.29
• IUPAC Name: (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid
• SMILES: Cc1c(Cc2cc(Cl)cc(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/C37H43ClN2O4/c1-22(27-10-13-29(14-11-27)37(4,5)6)39-35(41)28-12-15-32-33(23(2)40(34(32)19-28)21-25-8-7-9-25)18-26-16-30(38)20-31(17-26)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: BSGCPPNYZAGUJY-UPVQGACJSA-N
• XLogP: 8.63
• 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	615.21
LogP ≤ 5	8.63
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 (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid?

The IUPAC name of (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid (CID 171845587) is (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid is Cc1c(Cc2cc(Cl)cc(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 (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid?

The InChIKey is BSGCPPNYZAGUJY-UPVQGACJSA-N. The full InChI is InChI=1S/C37H43ClN2O4/c1-22(27-10-13-29(14-11-27)37(4,5)6)39-35(41)28-12-15-32-33(23(2)40(34(32)19-28)21-25-8-7-9-25)18-26-16-30(38)20-31(17-26)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 (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid?

(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid has a molecular weight of 615.21 g/mol, XLogP of 8.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid is sourced from PubChem (CID 171845587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).