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

C35H41ClN2O4 — CID 71090264

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

methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]-3-methylbutanoate (PubChem CID 71090264) has the molecular formula C35H41ClN2O4 and a molecular weight of 589.18 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]-3-methylbutanoate
• PubChem CID: 71090264
• Molecular Formula: C35H41ClN2O4
• Molecular Weight: 589.18 g/mol
• Exact Mass: 588.28
• IUPAC Name: methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]-3-methylbutanoate
• SMILES: COC(=O)C(Oc1cc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)C)c4)ccc32)ccc1Cl)C(C)C
• InChI: InChI=1S/C35H41ClN2O4/c1-20(2)26-10-9-11-27(17-26)23(6)37-34(39)28-13-15-31-29(18-28)22(5)24(7)38(31)19-25-12-14-30(36)32(16-25)42-33(21(3)4)35(40)41-8/h9-18,20-21,23,33H,19H2,1-8H3,(H,37,39)
• InChIKey: RYOPEBLRPCUJPG-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.18
LogP ≤ 5	8.15
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-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]-3-methylbutanoate?

The IUPAC name of methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]-3-methylbutanoate (CID 71090264) is methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]-3-methylbutanoate.

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

The canonical SMILES for methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]-3-methylbutanoate is COC(=O)C(Oc1cc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)C)c4)ccc32)ccc1Cl)C(C)C.

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

The InChIKey is RYOPEBLRPCUJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN2O4/c1-20(2)26-10-9-11-27(17-26)23(6)37-34(39)28-13-15-31-29(18-28)22(5)24(7)38(31)19-25-12-14-30(36)32(16-25)42-33(21(3)4)35(40)41-8/h9-18,20-21,23,33H,19H2,1-8H3,(H,37,39).

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

methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]-3-methylbutanoate has a molecular weight of 589.18 g/mol, XLogP of 8.15, 10 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-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]-3-methylbutanoate is sourced from PubChem (CID 71090264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).