methyl 1-(3-bromobenzoyl)indole-3-carboxylate

C17H12BrNO3 — CID 5204620

IUPACmethyl 1-(3-bromobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2cccc(Br)c2)c2ccccc12
InChIInChI=1S/C17H12BrNO3/c1-22-17(21)14-10-19(15-8-3-2-7-13(14)15)16(20)11-5-4-6-12(18)9-11/h2-10H,1H3
InChIKeyOWKMASQMTQBYDY-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.88
Rot. Bonds2

About methyl 1-(3-bromobenzoyl)indole-3-carboxylate

methyl 1-(3-bromobenzoyl)indole-3-carboxylate (PubChem CID 5204620) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is methyl 1-(3-bromobenzoyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromobenzoyl)indole-3-carboxylate
PubChem CID5204620
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Namemethyl 1-(3-bromobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2cccc(Br)c2)c2ccccc12
InChIInChI=1S/C17H12BrNO3/c1-22-17(21)14-10-19(15-8-3-2-7-13(14)15)16(20)11-5-4-6-12(18)9-11/h2-10H,1H3
InChIKeyOWKMASQMTQBYDY-UHFFFAOYSA-N
XLogP3.88
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl indole-3-carboxylate
CID 589098
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
1-Methylindole-3-carboxylic acid
CID 854040
methyl 1-methoxy-1H-indole-3-carboxylate
CID 10465540
Methyl 2-[[2-(1-methoxyindol-3-yl)acetyl]amino]benzoate
CID 141490321
Methyl 6-Bromo-1H-Indole-3-Carboxylate
CID 11499811
1-[1-Naphthalenyl(oxo)methyl]-3-indolecarboxylic acid methyl ester
CID 2016258
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
[2-(Cyclohexylamino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 16278562
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-methylindole-3-carboxylate
CID 16302467
(2-Anilino-2-oxoethyl) 1-methylindole-3-carboxylate
CID 16307836

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromobenzoyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(3-bromobenzoyl)indole-3-carboxylate (CID 5204620) is methyl 1-(3-bromobenzoyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromobenzoyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromobenzoyl)indole-3-carboxylate is COC(=O)c1cn(C(=O)c2cccc(Br)c2)c2ccccc12.
What is the InChIKey of methyl 1-(3-bromobenzoyl)indole-3-carboxylate?
The InChIKey is OWKMASQMTQBYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-22-17(21)14-10-19(15-8-3-2-7-13(14)15)16(20)11-5-4-6-12(18)9-11/h2-10H,1H3.
What are the key properties of methyl 1-(3-bromobenzoyl)indole-3-carboxylate?
methyl 1-(3-bromobenzoyl)indole-3-carboxylate has a molecular weight of 358.19 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromobenzoyl)indole-3-carboxylate is sourced from PubChem (CID 5204620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).