methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate

C31H33ClN2O4 — CID 144948640

About methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate

methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate (PubChem CID 144948640) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate
• PubChem CID: 144948640
• Molecular Formula: C31H33ClN2O4
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.21
• IUPAC Name: methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1cc(Cn2c(C)c(C)c3cc(C(=O)NCc4cccc(C(C)C)c4)ccc32)ccc1Cl
• InChI: InChI=1S/C31H33ClN2O4/c1-19(2)24-8-6-7-22(13-24)16-33-31(36)25-10-12-28-26(15-25)20(3)21(4)34(28)17-23-9-11-27(32)29(14-23)38-18-30(35)37-5/h6-15,19H,16-18H2,1-5H3,(H,33,36)
• InChIKey: DNSVWMKIPRAESX-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	6.57
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-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate (CID 144948640) is methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate is COC(=O)COc1cc(Cn2c(C)c(C)c3cc(C(=O)NCc4cccc(C(C)C)c4)ccc32)ccc1Cl.

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

The InChIKey is DNSVWMKIPRAESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c1-19(2)24-8-6-7-22(13-24)16-33-31(36)25-10-12-28-26(15-25)20(3)21(4)34(28)17-23-9-11-27(32)29(14-23)38-18-30(35)37-5/h6-15,19H,16-18H2,1-5H3,(H,33,36).

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

methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate has a molecular weight of 533.07 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 144948640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).