methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate

C17H12Br2N2O3 — CID 118648708

IUPACmethyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)Nc2ccc(Br)cc2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H12Br2N2O3/c1-24-17(23)14-12-7-4-10(19)8-13(12)21-15(14)16(22)20-11-5-2-9(18)3-6-11/h2-8,21H,1H3,(H,20,22)
InChIKeyDBQKQQRNKHRUKL-UHFFFAOYSA-N
MW452.10 g/mol
LogP4.73
Rot. Bonds3

About methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate

methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate (PubChem CID 118648708) has the molecular formula C17H12Br2N2O3 and a molecular weight of 452.10 g/mol. Its IUPAC name is methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate
PubChem CID118648708
Molecular FormulaC17H12Br2N2O3
Molecular Weight452.10 g/mol
Exact Mass449.92
IUPAC Namemethyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)Nc2ccc(Br)cc2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H12Br2N2O3/c1-24-17(23)14-12-7-4-10(19)8-13(12)21-15(14)16(22)20-11-5-2-9(18)3-6-11/h2-8,21H,1H3,(H,20,22)
InChIKeyDBQKQQRNKHRUKL-UHFFFAOYSA-N
XLogP4.73
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.10
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(4-bromophenyl)-1H-indole-2-carboxamide
CID 47212938
methyl 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole-3-carboxylate
CID 118648703
methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 42119846
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
6-methoxy-3-methyl-N-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxamide
CID 113205504
methyl 2,6-dimethyl-1H-indole-3-carboxylate
CID 74890490
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
N-(4-acetamidophenyl)-3-bromo-1H-indole-2-carboxamide
CID 47037294
6-fluoro-N-(4-methoxyphenyl)-2-methyl-1H-indole-3-carboxamide
CID 110860042
3,6-dimethyl-N-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxamide
CID 113205052
methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate
CID 44597310
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate (CID 118648708) is methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate is COC(=O)c1c(C(=O)Nc2ccc(Br)cc2)[nH]c2cc(Br)ccc12.
What is the InChIKey of methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate?
The InChIKey is DBQKQQRNKHRUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N2O3/c1-24-17(23)14-12-7-4-10(19)8-13(12)21-15(14)16(22)20-11-5-2-9(18)3-6-11/h2-8,21H,1H3,(H,20,22).
What are the key properties of methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate?
methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate has a molecular weight of 452.10 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-[(4-bromophenyl)carbamoyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 118648708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).