methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate

C34H40N2O4 — CID 71075807

About methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate

methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate (PubChem CID 71075807) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate
• PubChem CID: 71075807
• Molecular Formula: C34H40N2O4
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30
• IUPAC Name: methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)Oc1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cc1
• InChI: InChI=1S/C34H40N2O4/c1-21(2)26-10-9-11-27(18-26)23(4)35-32(37)28-14-17-31-30(19-28)22(3)24(5)36(31)20-25-12-15-29(16-13-25)40-34(6,7)33(38)39-8/h9-19,21,23H,20H2,1-8H3,(H,35,37)/t23-/m0/s1
• InChIKey: QCXZPFNJNGVELI-QHCPKHFHSA-N
• XLogP: 7.25
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	7.25
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-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate?

The IUPAC name of methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate (CID 71075807) is methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cc1.

What is the InChIKey of methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate?

The InChIKey is QCXZPFNJNGVELI-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-21(2)26-10-9-11-27(18-26)23(4)35-32(37)28-14-17-31-30(19-28)22(3)24(5)36(31)20-25-12-15-29(16-13-25)40-34(6,7)33(38)39-8/h9-19,21,23H,20H2,1-8H3,(H,35,37)/t23-/m0/s1.

What are the key properties of methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate?

methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 540.70 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 71075807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).