methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate

C38H46N2O4 — CID 171845801

About methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate

methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate (PubChem CID 171845801) has the molecular formula C38H46N2O4 and a molecular weight of 594.80 g/mol. Its IUPAC name is methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate
• PubChem CID: 171845801
• Molecular Formula: C38H46N2O4
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.35
• IUPAC Name: methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)Oc1cccc(Cc2c(C)n(CC3CCC3)c3cc(C(=O)NCc4ccc(C(C)(C)C)cc4)ccc23)c1
• InChI: InChI=1S/C38H46N2O4/c1-25-33(21-28-12-9-13-31(20-28)44-38(5,6)36(42)43-7)32-19-16-29(22-34(32)40(25)24-27-10-8-11-27)35(41)39-23-26-14-17-30(18-15-26)37(2,3)4/h9,12-20,22,27H,8,10-11,21,23-24H2,1-7H3,(H,39,41)
• InChIKey: NCHTWIVNOZZFAP-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate?

The IUPAC name of methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate (CID 171845801) is methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1cccc(Cc2c(C)n(CC3CCC3)c3cc(C(=O)NCc4ccc(C(C)(C)C)cc4)ccc23)c1.

What is the InChIKey of methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate?

The InChIKey is NCHTWIVNOZZFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O4/c1-25-33(21-28-12-9-13-31(20-28)44-38(5,6)36(42)43-7)32-19-16-29(22-34(32)40(25)24-27-10-8-11-27)35(41)39-23-26-14-17-30(18-15-26)37(2,3)4/h9,12-20,22,27H,8,10-11,21,23-24H2,1-7H3,(H,39,41).

What are the key properties of methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate?

methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 594.80 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 171845801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).