[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C33H37ClN2O4 — CID 77248326

About [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 77248326) has the molecular formula C33H37ClN2O4 and a molecular weight of 561.12 g/mol. Its IUPAC name is [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• PubChem CID: 77248326
• Molecular Formula: C33H37ClN2O4
• Molecular Weight: 561.12 g/mol
• Exact Mass: 560.24
• IUPAC Name: [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• SMILES: CCC(c1cccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)c1)C(C)CN(C)C
• InChI: InChI=1S/C33H37ClN2O4/c1-7-28(21(2)20-35(4)5)24-9-8-10-27(17-24)40-32(37)19-29-22(3)36(31-16-15-26(39-6)18-30(29)31)33(38)23-11-13-25(34)14-12-23/h8-18,21,28H,7,19-20H2,1-6H3
• InChIKey: OADBPLUXVXOFAY-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.12
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The IUPAC name of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 77248326) is [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

What is the SMILES notation for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The canonical SMILES for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is CCC(c1cccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)c1)C(C)CN(C)C.

What is the InChIKey of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

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

What are the key properties of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 561.12 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 77248326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).