tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate

C33H34ClF3N2O5 — CID 175430130

About tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate

tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate (PubChem CID 175430130) has the molecular formula C33H34ClF3N2O5 and a molecular weight of 631.09 g/mol. Its IUPAC name is tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate
• PubChem CID: 175430130
• Molecular Formula: C33H34ClF3N2O5
• Molecular Weight: 631.09 g/mol
• Exact Mass: 630.21
• IUPAC Name: tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate
• SMILES: COc1cc(NC(C(=O)n2ccc3c(C)cc(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C33H34ClF3N2O5/c1-20-15-22(33(35,36)37)16-28-27(20)12-13-39(28)31(41)30(21-8-10-23(34)11-9-21)38-24-17-25(42-5)19-26(18-24)43-14-6-7-29(40)44-32(2,3)4/h8-13,15-19,30,38H,6-7,14H2,1-5H3
• InChIKey: OFCJMUXKOVIQPN-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.09
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate?

The IUPAC name of tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate (CID 175430130) is tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate.

What is the SMILES notation for tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate?

The canonical SMILES for tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate is COc1cc(NC(C(=O)n2ccc3c(C)cc(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate?

The InChIKey is OFCJMUXKOVIQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N2O5/c1-20-15-22(33(35,36)37)16-28-27(20)12-13-39(28)31(41)30(21-8-10-23(34)11-9-21)38-24-17-25(42-5)19-26(18-24)43-14-6-7-29(40)44-32(2,3)4/h8-13,15-19,30,38H,6-7,14H2,1-5H3.

What are the key properties of tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate?

tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate has a molecular weight of 631.09 g/mol, XLogP of 8.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoate is sourced from PubChem (CID 175430130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).