benzyl 4-bromoindole-1-carboxylate

C16H12BrNO2 — CID 135393991

IUPACbenzyl 4-bromoindole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ccc2c(Br)cccc21
InChIInChI=1S/C16H12BrNO2/c17-14-7-4-8-15-13(14)9-10-18(15)16(19)20-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyZDXMJLWDODCIEV-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.59
Rot. Bonds2

About benzyl 4-bromoindole-1-carboxylate

benzyl 4-bromoindole-1-carboxylate (PubChem CID 135393991) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is benzyl 4-bromoindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-bromoindole-1-carboxylate
PubChem CID135393991
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Namebenzyl 4-bromoindole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ccc2c(Br)cccc21
InChIInChI=1S/C16H12BrNO2/c17-14-7-4-8-15-13(14)9-10-18(15)16(19)20-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyZDXMJLWDODCIEV-UHFFFAOYSA-N
XLogP4.59
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-(difluoromethyl)indole-1-carboxylate
CID 175995235
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 135394964
benzyl 7-bromo-3-formylindole-1-carboxylate
CID 53419258
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
CID 71061742
benzyl 2-(bromomethyl)pyrrole-1-carboxylate
CID 19421238
2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid
CID 139295934
ethyl 4-fluoroindole-1-carboxylate
CID 137467243
benzyl 2-(2-bromo-6-fluorophenoxy)acetate
CID 53484647
4-bromo-1-(4-phenylbutyl)indole
CID 114334837
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate
CID 18550955

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromoindole-1-carboxylate?
The IUPAC name of benzyl 4-bromoindole-1-carboxylate (CID 135393991) is benzyl 4-bromoindole-1-carboxylate.
What is the SMILES notation for benzyl 4-bromoindole-1-carboxylate?
The canonical SMILES for benzyl 4-bromoindole-1-carboxylate is O=C(OCc1ccccc1)n1ccc2c(Br)cccc21.
What is the InChIKey of benzyl 4-bromoindole-1-carboxylate?
The InChIKey is ZDXMJLWDODCIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c17-14-7-4-8-15-13(14)9-10-18(15)16(19)20-11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of benzyl 4-bromoindole-1-carboxylate?
benzyl 4-bromoindole-1-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromoindole-1-carboxylate is sourced from PubChem (CID 135393991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).