methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate

C17H11BrClNO3 — CID 1294382

IUPACmethyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2cc(Br)ccc2Cl)c2ccccc12
InChIInChI=1S/C17H11BrClNO3/c1-23-17(22)13-9-20(15-5-3-2-4-11(13)15)16(21)12-8-10(18)6-7-14(12)19/h2-9H,1H3
InChIKeyZWIWYRHLFVZRTG-UHFFFAOYSA-N
MW392.64 g/mol
LogP4.53
Rot. Bonds2

About methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate

methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate (PubChem CID 1294382) has the molecular formula C17H11BrClNO3 and a molecular weight of 392.64 g/mol. Its IUPAC name is methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate
PubChem CID1294382
Molecular FormulaC17H11BrClNO3
Molecular Weight392.64 g/mol
Exact Mass390.96
IUPAC Namemethyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2cc(Br)ccc2Cl)c2ccccc12
InChIInChI=1S/C17H11BrClNO3/c1-23-17(22)13-9-20(15-5-3-2-4-11(13)15)16(21)12-8-10(18)6-7-14(12)19/h2-9H,1H3
InChIKeyZWIWYRHLFVZRTG-UHFFFAOYSA-N
XLogP4.53
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate (CID 1294382) is methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate is COC(=O)c1cn(C(=O)c2cc(Br)ccc2Cl)c2ccccc12.
What is the InChIKey of methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate?
The InChIKey is ZWIWYRHLFVZRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClNO3/c1-23-17(22)13-9-20(15-5-3-2-4-11(13)15)16(21)12-8-10(18)6-7-14(12)19/h2-9H,1H3.
What are the key properties of methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate?
methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate has a molecular weight of 392.64 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-2-chlorobenzoyl)indole-3-carboxylate is sourced from PubChem (CID 1294382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).