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

C33H37ClN2O4 — CID 71075312

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

methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate (PubChem CID 71075312) has the molecular formula C33H37ClN2O4 and a molecular weight of 561.12 g/mol. Its IUPAC name is methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate
• PubChem CID: 71075312
• Molecular Formula: C33H37ClN2O4
• Molecular Weight: 561.12 g/mol
• Exact Mass: 560.24
• IUPAC Name: methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1cc(Cl)cc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)c1
• InChI: InChI=1S/C33H37ClN2O4/c1-19(2)25-9-8-10-26(15-25)21(4)35-32(37)27-11-12-31-30(16-27)20(3)22(5)36(31)18-24-13-28(34)17-29(14-24)40-23(6)33(38)39-7/h8-17,19,21,23H,18H2,1-7H3,(H,35,37)/t21-,23-/m0/s1
• InChIKey: YUKWDIBKMQMPNT-GMAHTHKFSA-N
• XLogP: 7.51
• 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	561.12
LogP ≤ 5	7.51
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 (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate (CID 71075312) is methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate.

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

The canonical SMILES for methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate is COC(=O)[C@H](C)Oc1cc(Cl)cc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)c1.

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

The InChIKey is YUKWDIBKMQMPNT-GMAHTHKFSA-N. The full InChI is InChI=1S/C33H37ClN2O4/c1-19(2)25-9-8-10-26(15-25)21(4)35-32(37)27-11-12-31-30(16-27)20(3)22(5)36(31)18-24-13-28(34)17-29(14-24)40-23(6)33(38)39-7/h8-17,19,21,23H,18H2,1-7H3,(H,35,37)/t21-,23-/m0/s1.

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

methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate has a molecular weight of 561.12 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate is sourced from PubChem (CID 71075312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).