[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate

C25H20BrNO4 — CID 3773744

IUPAC[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate
SMILESCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)c4cccc(Br)c4)ccc32)cc1
InChIInChI=1S/C25H20BrNO4/c1-15-24(16(2)28)22-14-21(31-25(29)17-5-4-6-18(26)13-17)11-12-23(22)27(15)19-7-9-20(30-3)10-8-19/h4-14H,1-3H3
InChIKeyDZAQSSNYPKAQAA-UHFFFAOYSA-N
MW478.34 g/mol
LogP6.13
Rot. Bonds5

About [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate

[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate (PubChem CID 3773744) has the molecular formula C25H20BrNO4 and a molecular weight of 478.34 g/mol. Its IUPAC name is [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate
PubChem CID3773744
Molecular FormulaC25H20BrNO4
Molecular Weight478.34 g/mol
Exact Mass477.06
IUPAC Name[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate
SMILESCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)c4cccc(Br)c4)ccc32)cc1
InChIInChI=1S/C25H20BrNO4/c1-15-24(16(2)28)22-14-21(31-25(29)17-5-4-6-18(26)13-17)11-12-23(22)27(15)19-7-9-20(30-3)10-8-19/h4-14H,1-3H3
InChIKeyDZAQSSNYPKAQAA-UHFFFAOYSA-N
XLogP6.13
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate?
The IUPAC name of [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate (CID 3773744) is [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate.
What is the SMILES notation for [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate?
The canonical SMILES for [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate is COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)c4cccc(Br)c4)ccc32)cc1.
What is the InChIKey of [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate?
The InChIKey is DZAQSSNYPKAQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO4/c1-15-24(16(2)28)22-14-21(31-25(29)17-5-4-6-18(26)13-17)11-12-23(22)27(15)19-7-9-20(30-3)10-8-19/h4-14H,1-3H3.
What are the key properties of [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate?
[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate has a molecular weight of 478.34 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate is sourced from PubChem (CID 3773744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).