methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C20H18BrNO4 — CID 154107751

IUPACmethyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(C(=O)c2ccc(Br)cc2)c2ccc(OC)cc12
InChIInChI=1S/C20H18BrNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3
InChIKeyHDYJYMODBVUPKL-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.12
Rot. Bonds4

About methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 154107751) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID154107751
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Namemethyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(C(=O)c2ccc(Br)cc2)c2ccc(OC)cc12
InChIInChI=1S/C20H18BrNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3
InChIKeyHDYJYMODBVUPKL-UHFFFAOYSA-N
XLogP4.12
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 154107751) is methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COC(=O)Cc1c(C)n(C(=O)c2ccc(Br)cc2)c2ccc(OC)cc12.
What is the InChIKey of methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is HDYJYMODBVUPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 416.27 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 154107751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).