2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C37H44N2O4 — CID 175636354

About 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 175636354) has the molecular formula C37H44N2O4 and a molecular weight of 580.77 g/mol. Its IUPAC name is 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 175636354
• Molecular Formula: C37H44N2O4
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.33
• IUPAC Name: 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: CCCCc1cccc(CNC(=O)c2ccc3c(Cc4cccc(OC(C)(C)C(=O)O)c4)c(C)n(CC4CCC4)c3c2)c1
• InChI: InChI=1S/C37H44N2O4/c1-5-6-10-26-11-7-15-29(19-26)23-38-35(40)30-17-18-32-33(25(2)39(34(32)22-30)24-27-12-8-13-27)21-28-14-9-16-31(20-28)43-37(3,4)36(41)42/h7,9,11,14-20,22,27H,5-6,8,10,12-13,21,23-24H2,1-4H3,(H,38,40)(H,41,42)
• InChIKey: QQQGXZAYJXZVNO-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	7.86
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 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 175636354) is 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is CCCCc1cccc(CNC(=O)c2ccc3c(Cc4cccc(OC(C)(C)C(=O)O)c4)c(C)n(CC4CCC4)c3c2)c1.

What is the InChIKey of 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is QQQGXZAYJXZVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O4/c1-5-6-10-26-11-7-15-29(19-26)23-38-35(40)30-17-18-32-33(25(2)39(34(32)22-30)24-27-12-8-13-27)21-28-14-9-16-31(20-28)43-37(3,4)36(41)42/h7,9,11,14-20,22,27H,5-6,8,10,12-13,21,23-24H2,1-4H3,(H,38,40)(H,41,42).

What are the key properties of 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 580.77 g/mol, XLogP of 7.86, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-[(3-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 175636354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).