methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate

C34H39ClN2O4 — CID 71090210

About methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate

methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate (PubChem CID 71090210) has the molecular formula C34H39ClN2O4 and a molecular weight of 575.15 g/mol. Its IUPAC name is methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate
• PubChem CID: 71090210
• Molecular Formula: C34H39ClN2O4
• Molecular Weight: 575.15 g/mol
• Exact Mass: 574.26
• IUPAC Name: methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate
• SMILES: CCC(Oc1ccc(Cl)c(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)C)c4)ccc32)c1)C(=O)OC
• InChI: InChI=1S/C34H39ClN2O4/c1-8-32(34(39)40-7)41-28-13-14-30(35)27(17-28)19-37-23(6)21(4)29-18-26(12-15-31(29)37)33(38)36-22(5)25-11-9-10-24(16-25)20(2)3/h9-18,20,22,32H,8,19H2,1-7H3,(H,36,38)
• InChIKey: UAQUIQBWPKNBGV-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.15
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-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate?

The IUPAC name of methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate (CID 71090210) is methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate.

What is the SMILES notation for methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate?

The canonical SMILES for methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate is CCC(Oc1ccc(Cl)c(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)C)c4)ccc32)c1)C(=O)OC.

What is the InChIKey of methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate?

The InChIKey is UAQUIQBWPKNBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN2O4/c1-8-32(34(39)40-7)41-28-13-14-30(35)27(17-28)19-37-23(6)21(4)29-18-26(12-15-31(29)37)33(38)36-22(5)25-11-9-10-24(16-25)20(2)3/h9-18,20,22,32H,8,19H2,1-7H3,(H,36,38).

What are the key properties of methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate?

methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate has a molecular weight of 575.15 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-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate is sourced from PubChem (CID 71090210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).