dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate

C15H13Br2NO6 — CID 10928682

IUPACdimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(Br)n(C(=O)OC)c2cc(Br)ccc12
InChIInChI=1S/C15H13Br2NO6/c1-22-13(19)11(14(20)23-2)10-8-5-4-7(16)6-9(8)18(12(10)17)15(21)24-3/h4-6,11H,1-3H3
InChIKeyUFPJDKGPUUKFNP-UHFFFAOYSA-N
MW463.08 g/mol
LogP3.21
Rot. Bonds3

About dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate

dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate (PubChem CID 10928682) has the molecular formula C15H13Br2NO6 and a molecular weight of 463.08 g/mol. Its IUPAC name is dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate
PubChem CID10928682
Molecular FormulaC15H13Br2NO6
Molecular Weight463.08 g/mol
Exact Mass460.91
IUPAC Namedimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(Br)n(C(=O)OC)c2cc(Br)ccc12
InChIInChI=1S/C15H13Br2NO6/c1-22-13(19)11(14(20)23-2)10-8-5-4-7(16)6-9(8)18(12(10)17)15(21)24-3/h4-6,11H,1-3H3
InChIKeyUFPJDKGPUUKFNP-UHFFFAOYSA-N
XLogP3.21
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.08
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate
CID 57342750
1-(2,7-dibromocarbazol-9-yl)ethanone
CID 58556563
methyl 2-(4-bromo-2-ethylanilino)propanoate
CID 81291826
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
ethyl 2-amino-2-(6-bromo-1-methylindol-3-yl)acetate
CID 115073266
methyl 7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxylate
CID 59340050
methyl (2R)-2-amino-2-(4-bromo-2-chlorophenyl)acetate;hydrochloride
CID 162344269
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate
CID 155401651
2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid
CID 115073021

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate?
The IUPAC name of dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate (CID 10928682) is dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate is COC(=O)C(C(=O)OC)c1c(Br)n(C(=O)OC)c2cc(Br)ccc12.
What is the InChIKey of dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate?
The InChIKey is UFPJDKGPUUKFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO6/c1-22-13(19)11(14(20)23-2)10-8-5-4-7(16)6-9(8)18(12(10)17)15(21)24-3/h4-6,11H,1-3H3.
What are the key properties of dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate?
dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate has a molecular weight of 463.08 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate is sourced from PubChem (CID 10928682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).