ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate

C15H12BrCl2NO3 — CID 170426733

IUPACethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate
SMILESCCOC(=O)C1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1=O
InChIInChI=1S/C15H12BrCl2NO3/c1-2-22-15(21)7-3-4-19-11(14(7)20)5-8-9(16)6-10(17)12(18)13(8)19/h5-7H,2-4H2,1H3
InChIKeyLRKLHRQUYQFRFN-UHFFFAOYSA-N
MW405.08 g/mol
LogP4.48
Rot. Bonds2

About ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate

ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate (PubChem CID 170426733) has the molecular formula C15H12BrCl2NO3 and a molecular weight of 405.08 g/mol. Its IUPAC name is ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate.

Molecular Properties

Compound Nameethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate
PubChem CID170426733
Molecular FormulaC15H12BrCl2NO3
Molecular Weight405.08 g/mol
Exact Mass402.94
IUPAC Nameethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate
SMILESCCOC(=O)C1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1=O
InChIInChI=1S/C15H12BrCl2NO3/c1-2-22-15(21)7-3-4-19-11(14(7)20)5-8-9(16)6-10(17)12(18)13(8)19/h5-7H,2-4H2,1H3
InChIKeyLRKLHRQUYQFRFN-UHFFFAOYSA-N
XLogP4.48
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.08
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate?
The IUPAC name of ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate (CID 170426733) is ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate.
What is the SMILES notation for ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate?
The canonical SMILES for ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate is CCOC(=O)C1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1=O.
What is the InChIKey of ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate?
The InChIKey is LRKLHRQUYQFRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2NO3/c1-2-22-15(21)7-3-4-19-11(14(7)20)5-8-9(16)6-10(17)12(18)13(8)19/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate?
ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate has a molecular weight of 405.08 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-bromo-3,4-dichloro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate is sourced from PubChem (CID 170426733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).