dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate

C17H14BrNO4 — CID 57342750

IUPACdimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c2ccccc2n2cc(Br)ccc12
InChIInChI=1S/C17H14BrNO4/c1-22-16(20)15(17(21)23-2)14-11-5-3-4-6-12(11)19-9-10(18)7-8-13(14)19/h3-9,15H,1-2H3
InChIKeyZOEZORVNOCQUKW-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.28
Rot. Bonds3

About dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate

dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate (PubChem CID 57342750) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate
PubChem CID57342750
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Namedimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c2ccccc2n2cc(Br)ccc12
InChIInChI=1S/C17H14BrNO4/c1-22-16(20)15(17(21)23-2)14-11-5-3-4-6-12(11)19-9-10(18)7-8-13(14)19/h3-9,15H,1-2H3
InChIKeyZOEZORVNOCQUKW-UHFFFAOYSA-N
XLogP3.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-(2,6-dibromo-1-methoxycarbonylindol-3-yl)propanedioate
CID 10928682
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
methyl 2-(3-methoxyindol-1-yl)propanoate
CID 162779328
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
methyl 3-bromoindole-1-carboxylate
CID 82381716
methyl 2-(1-methylindol-3-yl)propanoate
CID 11117483
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
dimethyl 2-(1,3-dimethoxypyrido[1,2-a]indol-10-yl)propanedioate
CID 57342285
methyl 2-(2,3-dihydrofuran-4-yl)-3-(3-methylindol-1-yl)-3-oxopropanoate
CID 177420512
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate
CID 134906794

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate?
The IUPAC name of dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate (CID 57342750) is dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate?
The canonical SMILES for dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate is COC(=O)C(C(=O)OC)c1c2ccccc2n2cc(Br)ccc12.
What is the InChIKey of dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate?
The InChIKey is ZOEZORVNOCQUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-22-16(20)15(17(21)23-2)14-11-5-3-4-6-12(11)19-9-10(18)7-8-13(14)19/h3-9,15H,1-2H3.
What are the key properties of dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate?
dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate has a molecular weight of 376.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(7-bromopyrido[1,2-a]indol-10-yl)propanedioate is sourced from PubChem (CID 57342750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).